CID 211895

23723-28-6

Structural Information

Molecular Formula
C12H9ClN2O2
SMILES
C1=CC(=CN=C1)C(=O)OCC2=CC(=CN=C2)Cl
InChI
InChI=1S/C12H9ClN2O2/c13-11-4-9(5-15-7-11)8-17-12(16)10-2-1-3-14-6-10/h1-7H,8H2
InChIKey
VMCZLYZERNEZNY-UHFFFAOYSA-N
Compound name
(5-chloro-3-pyridinyl)methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.03525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.042526 150.5
[M+Na]+ 271.024468 159.6
[M-H]- 247.027974 154.4
[M+NH4]+ 266.069073 165.5
[M+K]+ 286.998408 155.0
[M+H-H2O]+ 231.032510 142.0
[M+HCOO]- 293.033451 167.8
[M+CH3COO]- 307.049101 189.7
[M+Na-2H]- 269.009916 157.4
[M]+ 248.03470142 153.7
[M]- 248.03579858 153.7
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.