CID 13622272

5-nitro-2-sulfanylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

198.99393 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00121 135.3
[M+Na]+ 221.98315 143.1
[M-H]- 197.98665 138.4
[M+NH4]+ 217.02775 153.5
[M+K]+ 237.95709 136.7
[M+H-H2O]+ 181.99119 134.3
[M+HCOO]- 243.99213 154.3
[M+CH3COO]- 258.00778 173.7
[M+Na-2H]- 219.96860 139.7
[M]+ 198.99338 135.3
[M]- 198.99448 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