CID 86642791

3-(2-chloropyridin-3-yl)propanoic acid

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
C1=CC(=C(N=C1)Cl)CCC(=O)O
InChI
InChI=1S/C8H8ClNO2/c9-8-6(2-1-5-10-8)3-4-7(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKey
FXKNTJOROSPHDO-UHFFFAOYSA-N
Compound name
3-(2-chloropyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

185.02435 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 134.2
[M+Na]+ 208.01357 143.3
[M-H]- 184.01707 135.3
[M+NH4]+ 203.05817 153.0
[M+K]+ 223.98751 139.6
[M+H-H2O]+ 168.02161 128.9
[M+HCOO]- 230.02255 151.4
[M+CH3COO]- 244.03820 177.3
[M+Na-2H]- 205.99902 140.3
[M]+ 185.02380 136.3
[M]- 185.02490 136.3
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

patents stripe