PubChemLite - 476483-23-5 (C25H27N3OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=C(SC(=C4)C)SC)C(=O)CC(C3)(C)C

InChI

InChI=1S/C25H27N3OS2/c1-14-6-8-16(9-7-14)28-19-11-25(3,4)12-20(29)22(19)21(18(13-26)23(28)27)17-10-15(2)31-24(17)30-5/h6-10,21H,11-12,27H2,1-5H3

InChIKey

ZPGMZFMMNZGWTD-UHFFFAOYSA-N

Compound name

2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(4-methylphenyl)-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]+	450.16683	214.8
[M+Na]+	472.14877	227.5
[M-H]-	448.15227	222.3
[M+NH4]+	467.19337	227.4
[M+K]+	488.12271	217.0
[M+H-H2O]+	432.15681	202.1
[M+HCOO]-	494.15775	219.6
[M+CH3COO]-	508.17340	222.0
[M+Na-2H]-	470.13422	209.4
[M]+	449.15900	212.5
[M]-	449.16010	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.16683

214.8

[M+Na]+

472.14877

227.5

[M-H]-

448.15227

222.3

[M+NH4]+

467.19337

227.4

[M+K]+

488.12271

217.0

[M+H-H2O]+

432.15681

202.1

[M+HCOO]-

494.15775

219.6

[M+CH3COO]-

508.17340

222.0

[M+Na-2H]-

470.13422

209.4

[M]+

449.15900

212.5

[M]-

449.16010

212.5

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

476483-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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