CID 2776554

343569-06-2

Structural Information

Molecular Formula

C₅H₅ClN₂O

SMILES

CN1C=NC=C1C(=O)Cl

InChI

InChI=1S/C5H5ClN2O/c1-8-3-7-2-4(8)5(6)9/h2-3H,1H3

InChIKey

OSRNDBCXJHFFLC-UHFFFAOYSA-N

Compound name

3-methylimidazole-4-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 144.00903 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]+	145.016306	124.2
[M+Na]+	166.998248	134.9
[M-H]-	143.001754	125.5
[M+NH4]+	162.042853	145.7
[M+K]+	182.972188	132.5
[M+H-H2O]+	127.006290	118.3
[M+HCOO]-	189.007231	142.9
[M+CH3COO]-	203.022881	171.7
[M+Na-2H]-	164.983696	129.7
[M]+	144.00848142	126.5
[M]-	144.00957858	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe