CID 39094

2-pyridylmethyl diphenylacetate hydrochloride

Structural Information

Molecular Formula
C20H17NO2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C20H17NO2/c22-20(23-15-18-13-7-8-14-21-18)19(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,19H,15H2
InChIKey
UXNKZRYWMCRFNS-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.12592 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13320 172.0
[M+Na]+ 326.11514 176.7
[M-H]- 302.11864 179.3
[M+NH4]+ 321.15974 184.0
[M+K]+ 342.08908 172.0
[M+H-H2O]+ 286.12318 161.5
[M+HCOO]- 348.12412 192.7
[M+CH3COO]- 362.13977 182.1
[M+Na-2H]- 324.10059 176.9
[M]+ 303.12537 171.4
[M]- 303.12647 171.4
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

patents stripe