CID 4252880

4-(pyridin-2-ylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C12H9NO2S
SMILES
C1=CC=NC(=C1)SC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO2S/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
InChIKey
ZBGAGYNJDAOUCU-UHFFFAOYSA-N
Compound name
4-pyridin-2-ylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

231.0354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.042676 147.7
[M+Na]+ 254.024618 155.9
[M-H]- 230.028124 152.1
[M+NH4]+ 249.069223 163.9
[M+K]+ 269.998558 151.4
[M+H-H2O]+ 214.032660 140.4
[M+HCOO]- 276.033601 164.5
[M+CH3COO]- 290.049251 185.1
[M+Na-2H]- 252.010066 151.6
[M]+ 231.03485142 148.9
[M]- 231.03594858 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe