CID 55262495

944903-13-3

Structural Information

Molecular Formula

C₆H₅ClN₂O₂

SMILES

C1=C(C=NC(=N1)CC(=O)O)Cl

InChI

InChI=1S/C6H5ClN2O2/c7-4-2-8-5(9-3-4)1-6(10)11/h2-3H,1H2,(H,10,11)

InChIKey

SDIHDHLHARYHAH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 172.00395 Da
Monoisotopic Mass: 0.3
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]+	173.011226	129.2
[M+Na]+	194.993168	139.1
[M-H]-	170.996674	129.1
[M+NH4]+	190.037773	147.1
[M+K]+	210.967108	135.8
[M+H-H2O]+	155.001210	123.2
[M+HCOO]-	217.002151	145.7
[M+CH3COO]-	231.017801	174.0
[M+Na-2H]-	192.978616	136.3
[M]+	172.00340142	130.9
[M]-	172.00449858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe