CID 55266231

Sodium 2-(3-chloropyridin-4-yl)acetate

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

C1=CN=CC(=C1CC(=O)O)Cl

InChI

InChI=1S/C7H6ClNO2/c8-6-4-9-2-1-5(6)3-7(10)11/h1-2,4H,3H2,(H,10,11)

InChIKey

IMLDUEGVJQGOOV-UHFFFAOYSA-N

Compound name

2-(3-chloropyridin-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 171.00871 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe