PubChemLite - 476483-82-6 (C22H19ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-])N)C#N

InChI

InChI=1S/C22H19ClN4O3S/c1-11-8-14(12(2)31-11)20-15(10-24)22(25)26(17-4-3-5-19(28)21(17)20)16-7-6-13(23)9-18(16)27(29)30/h6-9,20H,3-5,25H2,1-2H3

InChIKey

NCUWCGGRVODXAL-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chloro-2-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	455.09392	220.0
[M+Na]+	477.07586	229.9
[M-H]-	453.07936	226.8
[M+NH4]+	472.12046	229.0
[M+K]+	493.04980	216.5
[M+H-H2O]+	437.08390	210.0
[M+HCOO]-	499.08484	226.4
[M+CH3COO]-	513.10049	236.1
[M+Na-2H]-	475.06131	215.8
[M]+	454.08609	214.8
[M]-	454.08719	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.09392

220.0

[M+Na]+

477.07586

229.9

[M-H]-

453.07936

226.8

[M+NH4]+

472.12046

229.0

[M+K]+

493.04980

216.5

[M+H-H2O]+

437.08390

210.0

[M+HCOO]-

499.08484

226.4

[M+CH3COO]-

513.10049

236.1

[M+Na-2H]-

475.06131

215.8

[M]+

454.08609

214.8

[M]-

454.08719

214.8

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

476483-82-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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