PubChemLite - 311327-29-4 (C27H31N3O2S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)OC)N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)C1)C

InChI

InChI=1S/C27H31N3O2S/c1-26(2,3)22-12-11-21(33-22)23-18(15-28)25(29)30(16-7-9-17(32-6)10-8-16)19-13-27(4,5)14-20(31)24(19)23/h7-12,23H,13-14,29H2,1-6H3

InChIKey

YSGJICMERDHBRE-UHFFFAOYSA-N

Compound name

2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-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]+	462.22096	223.2
[M+Na]+	484.20290	234.2
[M-H]-	460.20640	230.5
[M+NH4]+	479.24750	234.6
[M+K]+	500.17684	225.0
[M+H-H2O]+	444.21094	209.3
[M+HCOO]-	506.21188	230.9
[M+CH3COO]-	520.22753	245.2
[M+Na-2H]-	482.18835	218.8
[M]+	461.21313	220.3
[M]-	461.21423	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.22096

223.2

[M+Na]+

484.20290

234.2

[M-H]-

460.20640

230.5

[M+NH4]+

479.24750

234.6

[M+K]+

500.17684

225.0

[M+H-H2O]+

444.21094

209.3

[M+HCOO]-

506.21188

230.9

[M+CH3COO]-

520.22753

245.2

[M+Na-2H]-

482.18835

218.8

[M]+

461.21313

220.3

[M]-

461.21423

220.3

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

311327-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe