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-chloro-3-pyridinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

185.02435 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 134.2
[M+Na]+ 208.013568 143.3
[M-H]- 184.017074 135.3
[M+NH4]+ 203.058173 153.0
[M+K]+ 223.987508 139.6
[M+H-H2O]+ 168.021610 128.9
[M+HCOO]- 230.022551 151.4
[M+CH3COO]- 244.038201 177.3
[M+Na-2H]- 205.999016 140.3
[M]+ 185.02380142 136.3
[M]- 185.02489858 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