CID 237348

Nsc40764

Structural Information

Molecular Formula
C12H8N2O6S3
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)S)[N+](=O)[O-])[N+](=O)[O-])S
InChI
InChI=1S/C12H8N2O6S3/c15-13(16)9-5-7(1-3-11(9)21)23(19,20)8-2-4-12(22)10(6-8)14(17)18/h1-6,21-22H
InChIKey
NFMMQGHPLZJWKW-UHFFFAOYSA-N
Compound name
2-nitro-4-(3-nitro-4-sulfanylphenyl)sulfonylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.95444 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.96172 179.0
[M+Na]+ 394.94366 183.1
[M-H]- 370.94716 183.8
[M+NH4]+ 389.98826 187.9
[M+K]+ 410.91760 167.6
[M+H-H2O]+ 354.95170 178.5
[M+HCOO]- 416.95264 186.6
[M+CH3COO]- 430.96829 200.2
[M+Na-2H]- 392.92911 185.4
[M]+ 371.95389 175.0
[M]- 371.95499 175.0
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.