882748-83-6 (C30H24Br2O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)CCSC2=CC=C(C=C2)SC3=CC=C(C=C3)SCCC(=O)C4=CC=C(C=C4)Br)Br

InChI

InChI=1S/C30H24Br2O2S3/c31-23-5-1-21(2-6-23)29(33)17-19-35-25-9-13-27(14-10-25)37-28-15-11-26(12-16-28)36-20-18-30(34)22-3-7-24(32)8-4-22/h1-16H,17-20H2

InChIKey

ALOOMYSJWIRGPX-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-3-oxopropyl]sulfanylphenyl]sulfanylphenyl]sulfanylpropan-1-one

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]+	670.937816	182.0
[M+Na]+	692.919758	190.2
[M-H]-	668.923264	193.2
[M+NH4]+	687.964363	190.0
[M+K]+	708.893698	172.2
[M+H-H2O]+	652.927800	189.5
[M+HCOO]-	714.928741	184.4
[M+CH3COO]-	728.944391	191.3
[M+Na-2H]-	690.905206	185.3
[M]+	669.92999142	216.9
[M]-	669.93108858	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.937816

182.0

[M+Na]+

692.919758

190.2

[M-H]-

668.923264

193.2

[M+NH4]+

687.964363

190.0

[M+K]+

708.893698

172.2

[M+H-H2O]+

652.927800

189.5

[M+HCOO]-

714.928741

184.4

[M+CH3COO]-

728.944391

191.3

[M+Na-2H]-

690.905206

185.3

[M]+

669.92999142

216.9

[M]-

669.93108858

216.9

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

882748-83-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe