CID 53424429

869002-61-9

Structural Information

Molecular Formula

C₅H₅ClN₂O₂

SMILES

CN1C(=CN=C1Cl)C(=O)O

InChI

InChI=1S/C5H5ClN2O2/c1-8-3(4(9)10)2-7-5(8)6/h2H,1H3,(H,9,10)

InChIKey

XSMYIPIZQODQQW-UHFFFAOYSA-N

Compound name

2-chloro-3-methylimidazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 160.00395 Da
Monoisotopic Mass: 0.8
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]+	161.01123	127.2
[M+Na]+	182.99317	138.2
[M-H]-	158.99667	127.6
[M+NH4]+	178.03777	147.6
[M+K]+	198.96711	135.4
[M+H-H2O]+	143.00121	121.8
[M+HCOO]-	205.00215	144.6
[M+CH3COO]-	219.01780	172.3
[M+Na-2H]-	180.97862	131.5
[M]+	160.00340	129.4
[M]-	160.00450	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe