CID 46737473

2-(5-chloropyridin-2-yl)acetic acid

Structural Information

Molecular Formula
C7H6ClNO2
SMILES
C1=CC(=NC=C1Cl)CC(=O)O
InChI
InChI=1S/C7H6ClNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4H,3H2,(H,10,11)
InChIKey
AUCKAGADUXSVKT-UHFFFAOYSA-N
Compound name
2-(5-chloro-2-pyridinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

171.00871 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.015986 129.5
[M+Na]+ 193.997928 139.1
[M-H]- 170.001434 130.8
[M+NH4]+ 189.042533 148.9
[M+K]+ 209.971868 135.6
[M+H-H2O]+ 154.005970 124.5
[M+HCOO]- 216.006911 147.1
[M+CH3COO]- 230.022561 174.2
[M+Na-2H]- 191.983376 136.1
[M]+ 171.00816142 131.2
[M]- 171.00925858 131.2
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