PubChemLite - 476483-41-7 (C23H24N4OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CN=CC=C4)N)C#N

InChI

InChI=1S/C23H24N4OS2/c1-4-29-22-15(7-9-30-22)19-16(12-24)21(25)27(14-6-5-8-26-13-14)17-10-23(2,3)11-18(28)20(17)19/h5-9,13,19H,4,10-11,25H2,1-3H3

InChIKey

XSSYWYOQJHECEX-UHFFFAOYSA-N

Compound name

2-amino-4-(2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-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]+	437.14644	208.8
[M+Na]+	459.12838	220.8
[M-H]-	435.13188	214.6
[M+NH4]+	454.17298	220.1
[M+K]+	475.10232	210.6
[M+H-H2O]+	419.13642	195.0
[M+HCOO]-	481.13736	213.1
[M+CH3COO]-	495.15301	215.6
[M+Na-2H]-	457.11383	205.2
[M]+	436.13861	205.5
[M]-	436.13971	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.14644

208.8

[M+Na]+

459.12838

220.8

[M-H]-

435.13188

214.6

[M+NH4]+

454.17298

220.1

[M+K]+

475.10232

210.6

[M+H-H2O]+

419.13642

195.0

[M+HCOO]-

481.13736

213.1

[M+CH3COO]-

495.15301

215.6

[M+Na-2H]-

457.11383

205.2

[M]+

436.13861

205.5

[M]-

436.13971

205.5

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

476483-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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