CID 113127

Benzenesulfonic acid, 2,2'-thiobis[5-nitro-

Structural Information

Molecular Formula
C12H8N2O10S3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)SC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C12H8N2O10S3/c15-13(16)7-1-3-9(11(5-7)26(19,20)21)25-10-4-2-8(14(17)18)6-12(10)27(22,23)24/h1-6H,(H,19,20,21)(H,22,23,24)
InChIKey
LVUFXZAHTLUDST-UHFFFAOYSA-N
Compound name
5-nitro-2-(4-nitro-2-sulfophenyl)sulfanylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.9341 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.94138 180.0
[M+Na]+ 458.92332 186.7
[M+NH4]+ 453.96792 189.4
[M+K]+ 474.89726 196.0
[M-H]- 434.92682 178.9
[M+Na-2H]- 456.90877 179.8
[M]+ 435.93355 183.3
[M]- 435.93465 183.3
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.