2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4h-quinoline-3-carbonitrile (C27H25N5O3S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C4=C(S3)CCCC4)C#N)N)C#N)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)C1)C

InChI

InChI=1S/C27H25N5O3S/c1-27(2)11-20-24(21(33)12-27)23(15-6-5-7-16(10-15)32(34)35)19(14-29)25(30)31(20)26-18(13-28)17-8-3-4-9-22(17)36-26/h5-7,10,23H,3-4,8-9,11-12,30H2,1-2H3

InChIKey

VLXQPYRAOFZMQA-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	500.175096	230.1
[M+Na]+	522.157038	239.8
[M-H]-	498.160544	234.8
[M+NH4]+	517.201643	236.4
[M+K]+	538.130978	224.7
[M+H-H2O]+	482.165080	216.5
[M+HCOO]-	544.166021	232.3
[M+CH3COO]-	558.181671	251.1
[M+Na-2H]-	520.142486	225.7
[M]+	499.16727142	219.0
[M]-	499.16836858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.175096

230.1

[M+Na]+

522.157038

239.8

[M-H]-

498.160544

234.8

[M+NH4]+

517.201643

236.4

[M+K]+

538.130978

224.7

[M+H-H2O]+

482.165080

216.5

[M+HCOO]-

544.166021

232.3

[M+CH3COO]-

558.181671

251.1

[M+Na-2H]-

520.142486

225.7

[M]+

499.16727142

219.0

[M]-

499.16836858

219.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-amino-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4h-quinoline-3-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe