CID 888706

496775-95-2

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
InChIKey
UZERZZRWECLIKE-UHFFFAOYSA-N
Compound name
2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

9
Patents

259.0667 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.073976 156.5
[M+Na]+ 282.055918 163.9
[M-H]- 258.059424 160.6
[M+NH4]+ 277.100523 171.6
[M+K]+ 298.029858 158.8
[M+H-H2O]+ 242.063960 148.8
[M+HCOO]- 304.064901 172.7
[M+CH3COO]- 318.080551 191.0
[M+Na-2H]- 280.041366 159.4
[M]+ 259.06615142 158.4
[M]- 259.06724858 158.4
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.