CID 13170694

124797-01-9

Structural Information

Molecular Formula
C9H10ClNO2
SMILES
CCOC(=O)C1=C(N=CC=C1)CCl
InChI
InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2,6H2,1H3
InChIKey
PXJWOQNJCGKGAT-UHFFFAOYSA-N
Compound name
ethyl 2-(chloromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

199.04001 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04729 138.5
[M+Na]+ 222.02923 147.7
[M-H]- 198.03273 140.9
[M+NH4]+ 217.07383 157.5
[M+K]+ 238.00317 144.7
[M+H-H2O]+ 182.03727 132.7
[M+HCOO]- 244.03821 156.9
[M+CH3COO]- 258.05386 182.2
[M+Na-2H]- 220.01468 144.5
[M]+ 199.03946 142.7
[M]- 199.04056 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe