CID 39090

42023-66-5

Structural Information

Molecular Formula
C14H12ClNO2
SMILES
C1=CC=C(C=C1)C(C(=O)OCC2=CC=CC=N2)Cl
InChI
InChI=1S/C14H12ClNO2/c15-13(11-6-2-1-3-7-11)14(17)18-10-12-8-4-5-9-16-12/h1-9,13H,10H2
InChIKey
USLXOEGTVPKBKX-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-chloro-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.05566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06294 155.7
[M+Na]+ 284.04488 162.8
[M-H]- 260.04838 160.5
[M+NH4]+ 279.08948 171.2
[M+K]+ 300.01882 158.3
[M+H-H2O]+ 244.05292 147.8
[M+HCOO]- 306.05386 172.8
[M+CH3COO]- 320.06951 192.7
[M+Na-2H]- 282.03033 161.0
[M]+ 261.05511 158.3
[M]- 261.05621 158.3
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.