CID 23157117

Ethyl 3-(2-chloropyridin-3-yl)propanoate

Structural Information

Molecular Formula
C10H12ClNO2
SMILES
CCOC(=O)CCC1=C(N=CC=C1)Cl
InChI
InChI=1S/C10H12ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-4,7H,2,5-6H2,1H3
InChIKey
KQOZEGIHVNZLRC-UHFFFAOYSA-N
Compound name
ethyl 3-(2-chloro-3-pyridinyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

213.05565 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.062926 143.2
[M+Na]+ 236.044868 152.0
[M-H]- 212.048374 145.4
[M+NH4]+ 231.089473 161.7
[M+K]+ 252.018808 148.7
[M+H-H2O]+ 196.052910 137.2
[M+HCOO]- 258.053851 161.3
[M+CH3COO]- 272.069501 185.2
[M+Na-2H]- 234.030316 148.7
[M]+ 213.05510142 147.8
[M]- 213.05619858 147.8
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

patents stripe