CID 3022327

93778-19-9

Structural Information

Molecular Formula
C13H12N2O4S2
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-])N
InChI
InChI=1S/C13H12N2O4S2/c1-21(18,19)9-6-7-12(10(14)8-9)20-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3
InChIKey
QVTHYCXLXGKSTI-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-2-(2-nitrophenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

324.02383 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.031106 167.5
[M+Na]+ 347.013048 174.1
[M-H]- 323.016554 173.4
[M+NH4]+ 342.057653 180.3
[M+K]+ 362.986988 163.7
[M+H-H2O]+ 307.021090 164.1
[M+HCOO]- 369.022031 181.4
[M+CH3COO]- 383.037681 198.9
[M+Na-2H]- 344.998496 172.1
[M]+ 324.02328142 166.8
[M]- 324.02437858 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.