PubChemLite - 312266-39-0 (C24H22N4OS2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(CC1)SC(=C2C#N)N3C4=C(C(C(=C3N)C#N)C5=CSC=C5)C(=O)CCC4

InChI

InChI=1S/C24H22N4OS2/c25-11-16-15-5-2-1-3-8-20(15)31-24(16)28-18-6-4-7-19(29)22(18)21(14-9-10-30-13-14)17(12-26)23(28)27/h9-10,13,21H,1-8,27H2

InChIKey

KATNSBAPMOGBRR-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4-thiophen-3-yl-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]+	447.13078	222.2
[M+Na]+	469.11272	233.4
[M-H]-	445.11622	229.1
[M+NH4]+	464.15732	231.1
[M+K]+	485.08666	225.0
[M+H-H2O]+	429.12076	208.3
[M+HCOO]-	491.12170	223.4
[M+CH3COO]-	505.13735	225.3
[M+Na-2H]-	467.09817	215.2
[M]+	446.12295	212.8
[M]-	446.12405	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13078

222.2

[M+Na]+

469.11272

233.4

[M-H]-

445.11622

229.1

[M+NH4]+

464.15732

231.1

[M+K]+

485.08666

225.0

[M+H-H2O]+

429.12076

208.3

[M+HCOO]-

491.12170

223.4

[M+CH3COO]-

505.13735

225.3

[M+Na-2H]-

467.09817

215.2

[M]+

446.12295

212.8

[M]-

446.12405

212.8

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

312266-39-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe