CID 7387

3-nitrobenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

15
References

16064
Patents

202.98885 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.996126 135.0
[M+Na]+ 225.978068 143.0
[M-H]- 201.981574 138.1
[M+NH4]+ 221.022673 152.7
[M+K]+ 241.952008 136.6
[M+H-H2O]+ 185.986110 134.2
[M+HCOO]- 247.987051 154.2
[M+CH3COO]- 262.002701 170.2
[M+Na-2H]- 223.963516 142.9
[M]+ 202.98830142 134.9
[M]- 202.98939858 134.9
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