CID 39092

2-pyridylmethyl alpha-phenylbutyrate hydrochloride

Structural Information

Molecular Formula
C16H17NO2
SMILES
CCC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=N2
InChI
InChI=1S/C16H17NO2/c1-2-15(13-8-4-3-5-9-13)16(18)19-12-14-10-6-7-11-17-14/h3-11,15H,2,12H2,1H3
InChIKey
WNLUKGHKVKUGOP-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 159.7
[M+Na]+ 278.11515 165.1
[M-H]- 254.11865 164.3
[M+NH4]+ 273.15975 174.5
[M+K]+ 294.08909 162.0
[M+H-H2O]+ 238.12319 150.9
[M+HCOO]- 300.12413 180.7
[M+CH3COO]- 314.13978 194.9
[M+Na-2H]- 276.10060 164.3
[M]+ 255.12538 160.7
[M]- 255.12648 160.7
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.