476483-33-7 (C24H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N

InChI

InChI=1S/C24H24N4O3S2/c1-4-32-23-16(8-9-33-23)20-17(13-25)22(26)27(14-6-5-7-15(10-14)28(30)31)18-11-24(2,3)12-19(29)21(18)20/h5-10,20H,4,11-12,26H2,1-3H3

InChIKey

WSGUAFDMEDIYLU-UHFFFAOYSA-N

Compound name

2-amino-4-(2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-1-(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]+	481.136276	224.1
[M+Na]+	503.118218	232.9
[M-H]-	479.121724	230.5
[M+NH4]+	498.162823	233.4
[M+K]+	519.092158	219.6
[M+H-H2O]+	463.126260	214.2
[M+HCOO]-	525.127201	229.2
[M+CH3COO]-	539.142851	239.8
[M+Na-2H]-	501.103666	222.1
[M]+	480.12845142	218.4
[M]-	480.12954858	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.136276

224.1

[M+Na]+

503.118218

232.9

[M-H]-

479.121724

230.5

[M+NH4]+

498.162823

233.4

[M+K]+

519.092158

219.6

[M+H-H2O]+

463.126260

214.2

[M+HCOO]-

525.127201

229.2

[M+CH3COO]-

539.142851

239.8

[M+Na-2H]-

501.103666

222.1

[M]+

480.12845142

218.4

[M]-

480.12954858

218.4

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

476483-33-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe