CID 8740

4-nitrobenzenesulfonic acid

Structural Information

Molecular Formula
C6H5NO5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKey
SPXOTSHWBDUUMT-UHFFFAOYSA-N
Compound name
4-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

8256
Patents

202.98885 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.99613 134.5
[M+Na]+ 225.97807 146.0
[M+NH4]+ 221.02267 141.3
[M+K]+ 241.95201 143.3
[M-H]- 201.98157 135.3
[M+Na-2H]- 223.96352 139.6
[M]+ 202.98830 136.5
[M]- 202.98940 136.5
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

patents stripe