PubChemLite - 98051-91-3 (C30H16N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)C(=O)C3=CC=CC=C3SSC4=CC=CC=C4C(=O)N5C(=O)C6=CC=CC=C6C5=O

InChI

InChI=1S/C30H16N2O6S2/c33-25-17-9-1-2-10-18(17)26(34)31(25)29(37)21-13-5-7-15-23(21)39-40-24-16-8-6-14-22(24)30(38)32-27(35)19-11-3-4-12-20(19)28(32)36/h1-16H

InChIKey

CHXQEUVXVNJZFQ-UHFFFAOYSA-N

Compound name

2-[2-[[2-(1,3-dioxoisoindole-2-carbonyl)phenyl]disulfanyl]benzoyl]isoindole-1,3-dione

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]+	565.05228	234.4
[M+Na]+	587.03422	243.3
[M-H]-	563.03772	246.9
[M+NH4]+	582.07882	241.6
[M+K]+	603.00816	236.8
[M+H-H2O]+	547.04226	227.5
[M+HCOO]-	609.04320	242.0
[M+CH3COO]-	623.05885	241.5
[M+Na-2H]-	585.01967	229.0
[M]+	564.04445	241.2
[M]-	564.04555	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.05228

234.4

[M+Na]+

587.03422

243.3

[M-H]-

563.03772

246.9

[M+NH4]+

582.07882

241.6

[M+K]+

603.00816

236.8

[M+H-H2O]+

547.04226

227.5

[M+HCOO]-

609.04320

242.0

[M+CH3COO]-

623.05885

241.5

[M+Na-2H]-

585.01967

229.0

[M]+

564.04445

241.2

[M]-

564.04555

241.2

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

98051-91-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe