CID 55273562

4786-60-1

Structural Information

Molecular Formula

C₇H₇ClN₂O₂

SMILES

CC1=C(C(=NC(=N1)Cl)C)C(=O)O

InChI

InChI=1S/C7H7ClN2O2/c1-3-5(6(11)12)4(2)10-7(8)9-3/h1-2H3,(H,11,12)

InChIKey

DQQRWBWQSGWKNX-UHFFFAOYSA-N

Compound name

2-chloro-4,6-dimethylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 186.0196 Da
Monoisotopic Mass: 1.5
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]+	187.02688	133.1
[M+Na]+	209.00882	144.5
[M-H]-	185.01232	133.7
[M+NH4]+	204.05342	151.1
[M+K]+	224.98276	141.0
[M+H-H2O]+	169.01686	127.6
[M+HCOO]-	231.01780	149.3
[M+CH3COO]-	245.03345	179.4
[M+Na-2H]-	206.99427	138.3
[M]+	186.01905	136.0
[M]-	186.02015	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe