CID 2317232

Sodium 4-nitrobenzene-1-sulfinate

Structural Information

Molecular Formula
C6H5NO4S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)O
InChI
InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)
InChIKey
STEQAYAHDVOFEC-UHFFFAOYSA-N
Compound name
4-nitrobenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

186.99393 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.001206 131.8
[M+Na]+ 209.983148 139.2
[M-H]- 185.986654 134.7
[M+NH4]+ 205.027753 150.2
[M+K]+ 225.957088 132.9
[M+H-H2O]+ 169.991190 130.8
[M+HCOO]- 231.992131 151.1
[M+CH3COO]- 246.007781 169.6
[M+Na-2H]- 207.968596 137.2
[M]+ 186.99338142 131.0
[M]- 186.99447858 131.0
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

patents stripe