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 152.4
[M+Na]+ 268.04028 159.0
[M-H]- 244.04378 156.3
[M+NH4]+ 263.08488 167.6
[M+K]+ 284.01422 154.7
[M+H-H2O]+ 228.04832 144.8
[M+HCOO]- 290.04926 167.9
[M+CH3COO]- 304.06491 187.8
[M+Na-2H]- 266.02573 155.4
[M]+ 245.05051 152.9
[M]- 245.05161 152.9
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

No patent data available for this compound.