CID 3078100

5-chloro-1-methyl-4-imidazolesulfonic acid

Structural Information

Molecular Formula

C₄H₅ClN₂O₃S

SMILES

CN1C=NC(=C1Cl)S(=O)(=O)O

InChI

InChI=1S/C4H5ClN2O3S/c1-7-2-6-4(3(7)5)11(8,9)10/h2H,1H3,(H,8,9,10)

InChIKey

YFVBEQHJXZCQSN-UHFFFAOYSA-N

Compound name

5-chloro-1-methylimidazole-4-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 195.97095 Da
Monoisotopic Mass: 0.1
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]+	196.97823	134.8
[M+Na]+	218.96017	147.1
[M-H]-	194.96367	136.1
[M+NH4]+	214.00477	154.5
[M+K]+	234.93411	143.7
[M+H-H2O]+	178.96821	130.4
[M+HCOO]-	240.96915	147.2
[M+CH3COO]-	254.98480	173.9
[M+Na-2H]-	216.94562	138.0
[M]+	195.97040	139.6
[M]-	195.97150	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe