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

1
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 189.6
[M+Na]+ 458.92332 190.7
[M-H]- 434.92682 191.1
[M+NH4]+ 453.96792 193.5
[M+K]+ 474.89726 175.3
[M+H-H2O]+ 418.93136 188.9
[M+HCOO]- 480.93230 194.0
[M+CH3COO]- 494.94795 201.9
[M+Na-2H]- 456.90877 200.7
[M]+ 435.93355 184.8
[M]- 435.93465 184.8
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

patents stripe