CID 216875

37831-77-9

Structural Information

Molecular Formula
C13H11ClN2O2
SMILES
C1=CC(=CN=C1)CC(=O)OCC2=CC(=CN=C2)Cl
InChI
InChI=1S/C13H11ClN2O2/c14-12-4-11(7-16-8-12)9-18-13(17)5-10-2-1-3-15-6-10/h1-4,6-8H,5,9H2
InChIKey
AEVCHPNDJLDPJS-UHFFFAOYSA-N
Compound name
(5-chloro-3-pyridinyl)methyl 2-pyridin-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0509 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05818 155.1
[M+Na]+ 285.04012 163.8
[M-H]- 261.04362 158.8
[M+NH4]+ 280.08472 169.5
[M+K]+ 301.01406 158.9
[M+H-H2O]+ 245.04816 146.4
[M+HCOO]- 307.04910 172.1
[M+CH3COO]- 321.06475 192.6
[M+Na-2H]- 283.02557 161.5
[M]+ 262.05035 158.7
[M]- 262.05145 158.7
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.