PubChemLite - Schembl8855672 (C26H18N4O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H18N4O6S2/c31-25(27-17-9-13-19(14-10-17)29(33)34)21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)26(32)28-18-11-15-20(16-12-18)30(35)36/h1-16H,(H,27,31)(H,28,32)

InChIKey

SQRVFICKPKYPPT-UHFFFAOYSA-N

Compound name

N-(4-nitrophenyl)-2-[[2-[(4-nitrophenyl)carbamoyl]phenyl]disulfanyl]benzamide

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]+	547.07408	219.8
[M+Na]+	569.05602	217.4
[M-H]-	545.05952	228.8
[M+NH4]+	564.10062	219.8
[M+K]+	585.02996	202.3
[M+H-H2O]+	529.06406	215.4
[M+HCOO]-	591.06500	232.3
[M+CH3COO]-	605.08065	236.1
[M+Na-2H]-	567.04147	225.4
[M]+	546.06625	214.8
[M]-	546.06735	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.07408

219.8

[M+Na]+

569.05602

217.4

[M-H]-

545.05952

228.8

[M+NH4]+

564.10062

219.8

[M+K]+

585.02996

202.3

[M+H-H2O]+

529.06406

215.4

[M+HCOO]-

591.06500

232.3

[M+CH3COO]-

605.08065

236.1

[M+Na-2H]-

567.04147

225.4

[M]+

546.06625

214.8

[M]-

546.06735

214.8

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

Schembl8855672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe