CID 80052296

1506363-64-9

Structural Information

Molecular Formula
C13H11NO2S
SMILES
C1=CC=C(C=C1)C(C(=O)O)SC2=CC=NC=C2
InChI
InChI=1S/C13H11NO2S/c15-13(16)12(10-4-2-1-3-5-10)17-11-6-8-14-9-7-11/h1-9,12H,(H,15,16)
InChIKey
YGUZSAIUUARYTB-UHFFFAOYSA-N
Compound name
2-phenyl-2-pyridin-4-ylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.05106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05834 151.8
[M+Na]+ 268.04028 165.0
[M+NH4]+ 263.08488 160.1
[M+K]+ 284.01422 156.7
[M-H]- 244.04378 155.2
[M+Na-2H]- 266.02573 160.4
[M]+ 245.05051 155.1
[M]- 245.05161 155.1
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

No patent data available for this compound.