CID 14739544

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

Structural Information

Molecular Formula
C7H6ClNO2
SMILES
C1=CC(=C(N=C1)Cl)CC(=O)O
InChI
InChI=1S/C7H6ClNO2/c8-7-5(4-6(10)11)2-1-3-9-7/h1-3H,4H2,(H,10,11)
InChIKey
NOASBJYTBZMVKT-UHFFFAOYSA-N
Compound name
2-(2-chloropyridin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

290
Patents

171.00871 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.01599 129.5
[M+Na]+ 193.99793 139.1
[M-H]- 170.00143 130.8
[M+NH4]+ 189.04253 148.9
[M+K]+ 209.97187 135.6
[M+H-H2O]+ 154.00597 124.5
[M+HCOO]- 216.00691 147.1
[M+CH3COO]- 230.02256 174.2
[M+Na-2H]- 191.98338 136.1
[M]+ 171.00816 131.2
[M]- 171.00926 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