CID 12327191

3-mercapto-4-nitrobenzoic acid

Structural Information

Molecular Formula
C7H5NO4S
SMILES
C1=CC(=C(C=C1C(=O)O)S)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4S/c9-7(10)4-1-2-5(8(11)12)6(13)3-4/h1-3,13H,(H,9,10)
InChIKey
AIZFMMQFUASJCC-UHFFFAOYSA-N
Compound name
4-nitro-3-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

198.99393 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.001206 135.3
[M+Na]+ 221.983148 143.1
[M-H]- 197.986654 138.4
[M+NH4]+ 217.027753 153.5
[M+K]+ 237.957088 136.7
[M+H-H2O]+ 181.991190 134.3
[M+HCOO]- 243.992131 154.3
[M+CH3COO]- 258.007781 173.7
[M+Na-2H]- 219.968596 139.7
[M]+ 198.99338142 135.3
[M]- 198.99447858 135.3
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