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
1
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]+ 325.03111 167.5
[M+Na]+ 347.01305 174.1
[M-H]- 323.01655 173.4
[M+NH4]+ 342.05765 180.3
[M+K]+ 362.98699 163.7
[M+H-H2O]+ 307.02109 164.1
[M+HCOO]- 369.02203 181.4
[M+CH3COO]- 383.03768 198.9
[M+Na-2H]- 344.99850 172.1
[M]+ 324.02328 166.8
[M]- 324.02438 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.