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]+ 232.04268 147.7
[M+Na]+ 254.02462 155.9
[M-H]- 230.02812 152.1
[M+NH4]+ 249.06922 163.9
[M+K]+ 269.99856 151.4
[M+H-H2O]+ 214.03266 140.4
[M+HCOO]- 276.03360 164.5
[M+CH3COO]- 290.04925 185.1
[M+Na-2H]- 252.01007 151.6
[M]+ 231.03485 148.9
[M]- 231.03595 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