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]+ 262.062936 155.7
[M+Na]+ 284.044878 162.8
[M-H]- 260.048384 160.5
[M+NH4]+ 279.089483 171.2
[M+K]+ 300.018818 158.3
[M+H-H2O]+ 244.052920 147.8
[M+HCOO]- 306.053861 172.8
[M+CH3COO]- 320.069511 192.7
[M+Na-2H]- 282.030326 161.0
[M]+ 261.05511142 158.3
[M]- 261.05620858 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.