PubChemLite - 311316-23-1 (C26H28ClN3OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28ClN3OS/c1-25(2,3)21-11-10-20(32-21)22-17(14-28)24(29)30(16-8-6-15(27)7-9-16)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,29H2,1-5H3

InChIKey

VGVGYQXELXJXHI-UHFFFAOYSA-N

Compound name

2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-chlorophenyl)-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]+	466.17143	224.4
[M+Na]+	488.15337	236.9
[M-H]-	464.15687	231.9
[M+NH4]+	483.19797	236.7
[M+K]+	504.12731	225.7
[M+H-H2O]+	448.16141	211.3
[M+HCOO]-	510.16235	228.2
[M+CH3COO]-	524.17800	231.2
[M+Na-2H]-	486.13882	219.5
[M]+	465.16360	222.0
[M]-	465.16470	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17143

224.4

[M+Na]+

488.15337

236.9

[M-H]-

464.15687

231.9

[M+NH4]+

483.19797

236.7

[M+K]+

504.12731

225.7

[M+H-H2O]+

448.16141

211.3

[M+HCOO]-

510.16235

228.2

[M+CH3COO]-

524.17800

231.2

[M+Na-2H]-

486.13882

219.5

[M]+

465.16360

222.0

[M]-

465.16470

222.0

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

311316-23-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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