CID 39104

Mandelic acid, 2-pyridylmethyl ester, hydrochloride

Structural Information

Molecular Formula
C14H13NO3
SMILES
C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=N2)O
InChI
InChI=1S/C14H13NO3/c16-13(11-6-2-1-3-7-11)14(17)18-10-12-8-4-5-9-15-12/h1-9,13,16H,10H2
InChIKey
WHFVXRTWLCHMJO-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08954 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 153.8
[M+Na]+ 266.07876 159.5
[M-H]- 242.08226 157.5
[M+NH4]+ 261.12336 168.4
[M+K]+ 282.05270 156.6
[M+H-H2O]+ 226.08680 145.5
[M+HCOO]- 288.08774 174.2
[M+CH3COO]- 302.10339 188.4
[M+Na-2H]- 264.06421 159.1
[M]+ 243.08899 153.7
[M]- 243.09009 153.7
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.