PubChemLite - 311792-90-2 (C27H30ClN3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)CC(C3)(C)C

InChI

InChI=1S/C27H30ClN3OS/c1-15-17(28)8-7-9-18(15)31-19-12-27(5,6)13-20(32)24(19)23(16(14-29)25(31)30)21-10-11-22(33-21)26(2,3)4/h7-11,23H,12-13,30H2,1-6H3

InChIKey

HXZFALVNIVEINP-UHFFFAOYSA-N

Compound name

2-amino-4-(5-tert-butylthiophen-2-yl)-1-(3-chloro-2-methylphenyl)-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]+	480.18708	227.7
[M+Na]+	502.16902	240.4
[M-H]-	478.17252	235.3
[M+NH4]+	497.21362	239.7
[M+K]+	518.14296	229.3
[M+H-H2O]+	462.17706	214.7
[M+HCOO]-	524.17800	231.2
[M+CH3COO]-	538.19365	234.3
[M+Na-2H]-	500.15447	221.9
[M]+	479.17925	226.0
[M]-	479.18035	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.18708

227.7

[M+Na]+

502.16902

240.4

[M-H]-

478.17252

235.3

[M+NH4]+

497.21362

239.7

[M+K]+

518.14296

229.3

[M+H-H2O]+

462.17706

214.7

[M+HCOO]-

524.17800

231.2

[M+CH3COO]-

538.19365

234.3

[M+Na-2H]-

500.15447

221.9

[M]+

479.17925

226.0

[M]-

479.18035

226.0

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

311792-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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