CID 376978

2-[(2-nitrophenyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C13H9NO4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)
InChIKey
SUOKPGGNWNCXQT-UHFFFAOYSA-N
Compound name
2-(2-nitrophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

275.02524 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.032516 157.2
[M+Na]+ 298.014458 163.5
[M-H]- 274.017964 162.9
[M+NH4]+ 293.059063 171.7
[M+K]+ 313.988398 155.2
[M+H-H2O]+ 258.022500 154.4
[M+HCOO]- 320.023441 175.7
[M+CH3COO]- 334.039091 187.7
[M+Na-2H]- 295.999906 161.3
[M]+ 275.02469142 156.8
[M]- 275.02578858 156.8
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