PubChemLite - Nsc666141 (C36H32Br2N4O2S2)

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)Br)C#N)C#N)C6=CC=C(C=C6)Br)C(=O)C1)C

InChI

InChI=1S/C36H32Br2N4O2S2/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

FVPZZKMLJFRKIA-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-2-[[4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]disulfanyl]-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]+	775.04058	204.6
[M+Na]+	797.02252	216.0
[M-H]-	773.02602	206.7
[M+NH4]+	792.06712	208.6
[M+K]+	812.99646	197.9
[M+H-H2O]+	757.03056	201.7
[M+HCOO]-	819.03150	204.3
[M+CH3COO]-	833.04715	207.3
[M+Na-2H]-	795.00797	203.7
[M]+	774.03275	218.9
[M]-	774.03385	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.04058

204.6

[M+Na]+

797.02252

216.0

[M-H]-

773.02602

206.7

[M+NH4]+

792.06712

208.6

[M+K]+

812.99646

197.9

[M+H-H2O]+

757.03056

201.7

[M+HCOO]-

819.03150

204.3

[M+CH3COO]-

833.04715

207.3

[M+Na-2H]-

795.00797

203.7

[M]+

774.03275

218.9

[M]-

774.03385

218.9

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

Nsc666141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe