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 159.8
[M+Na]+ 278.11515 173.5
[M+NH4]+ 273.15975 167.6
[M+K]+ 294.08909 166.1
[M-H]- 254.11865 163.3
[M+Na-2H]- 276.10060 168.9
[M]+ 255.12538 162.7
[M]- 255.12648 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.