CID 385975

4-benzoyl-2-nitrophenyl disulfide

Structural Information

Molecular Formula
C26H16N2O6S2
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)SSC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H16N2O6S2/c29-25(17-7-3-1-4-8-17)19-11-13-23(21(15-19)27(31)32)35-36-24-14-12-20(16-22(24)28(33)34)26(30)18-9-5-2-6-10-18/h1-16H
InChIKey
VJXYDYGVWFBKPA-UHFFFAOYSA-N
Compound name
[4-[(4-benzoyl-2-nitrophenyl)disulfanyl]-3-nitrophenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.045 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.05228 220.7
[M+Na]+ 539.03422 220.4
[M-H]- 515.03772 230.5
[M+NH4]+ 534.07882 222.7
[M+K]+ 555.00816 205.4
[M+H-H2O]+ 499.04226 216.8
[M+HCOO]- 561.04320 231.7
[M+CH3COO]- 575.05885 228.4
[M+Na-2H]- 537.01967 223.2
[M]+ 516.04445 217.3
[M]- 516.04555 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.