PubChemLite - Nsc661827 (C36H28Br2N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=O)C1)C(=C(C(=N2)SSC3=NC4=C(C(=O)CC(C4)(C)C)C(=C3C#N)C5=CC=C(C=C5)Br)C#N)C6=CC=C(C=C6)Br)C

InChI

InChI=1S/C36H28Br2N4O2S2/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/h5-12H,13-16H2,1-4H3

InChIKey

HPXKTAXYAYITPE-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-2-[[4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]disulfanyl]-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-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]+	771.00928	204.6
[M+Na]+	792.99122	217.2
[M-H]-	768.99472	208.1
[M+NH4]+	788.03582	209.2
[M+K]+	808.96516	199.7
[M+H-H2O]+	752.99926	200.8
[M+HCOO]-	815.00020	206.8
[M+CH3COO]-	829.01585	208.2
[M+Na-2H]-	790.97667	204.3
[M]+	770.00145	221.3
[M]-	770.00255	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.00928

204.6

[M+Na]+

792.99122

217.2

[M-H]-

768.99472

208.1

[M+NH4]+

788.03582

209.2

[M+K]+

808.96516

199.7

[M+H-H2O]+

752.99926

200.8

[M+HCOO]-

815.00020

206.8

[M+CH3COO]-

829.01585

208.2

[M+Na-2H]-

790.97667

204.3

[M]+

770.00145

221.3

[M]-

770.00255

221.3

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

Nsc661827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe