PubChemLite - 339336-69-5 (C25H24ClN3OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24ClN3OS/c1-25(2)12-20-23(21(30)13-25)22(15-4-10-18(31-3)11-5-15)19(14-27)24(28)29(20)17-8-6-16(26)7-9-17/h4-11,22H,12-13,28H2,1-3H3

InChIKey

XJEKSAJLLMOIBD-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chlorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-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]+	450.14015	214.1
[M+Na]+	472.12209	226.8
[M-H]-	448.12559	221.1
[M+NH4]+	467.16669	225.0
[M+K]+	488.09603	215.1
[M+H-H2O]+	432.13013	199.7
[M+HCOO]-	494.13107	218.9
[M+CH3COO]-	508.14672	221.0
[M+Na-2H]-	470.10754	211.3
[M]+	449.13232	211.1
[M]-	449.13342	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14015

214.1

[M+Na]+

472.12209

226.8

[M-H]-

448.12559

221.1

[M+NH4]+

467.16669

225.0

[M+K]+

488.09603

215.1

[M+H-H2O]+

432.13013

199.7

[M+HCOO]-

494.13107

218.9

[M+CH3COO]-

508.14672

221.0

[M+Na-2H]-

470.10754

211.3

[M]+

449.13232

211.1

[M]-

449.13342

211.1

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

339336-69-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe