PubChemLite - Nsc666140 (C36H32F2N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2)SSC3=C(C(C4=C(N3)CC(CC4=O)(C)C)C5=CC=C(C=C5)F)C#N)C#N)C6=CC=C(C=C6)F)C(=O)C1)C

InChI

InChI=1S/C36H32F2N4O2S2/c1-35(2)13-25-31(27(43)15-35)29(19-5-9-21(37)10-6-19)23(17-39)33(41-25)45-46-34-24(18-40)30(20-7-11-22(38)12-8-20)32-26(42-34)14-36(3,4)16-28(32)44/h5-12,29-30,41-42H,13-16H2,1-4H3

InChIKey

OSBNGANCHOLRCB-UHFFFAOYSA-N

Compound name

2-[[3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]disulfanyl]-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-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]+	655.20078	243.9
[M+Na]+	677.18272	255.6
[M-H]-	653.18622	245.8
[M+NH4]+	672.22732	246.1
[M+K]+	693.15666	240.4
[M+H-H2O]+	637.19076	226.4
[M+HCOO]-	699.19170	236.6
[M+CH3COO]-	713.20735	243.3
[M+Na-2H]-	675.16817	238.3
[M]+	654.19295	233.7
[M]-	654.19405	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.20078

243.9

[M+Na]+

677.18272

255.6

[M-H]-

653.18622

245.8

[M+NH4]+

672.22732

246.1

[M+K]+

693.15666

240.4

[M+H-H2O]+

637.19076

226.4

[M+HCOO]-

699.19170

236.6

[M+CH3COO]-

713.20735

243.3

[M+Na-2H]-

675.16817

238.3

[M]+

654.19295

233.7

[M]-

654.19405

233.7

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

Nsc666140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe