CID 55176

83857-96-9

Structural Information

Molecular Formula

C₈H₁₁ClN₂O

SMILES

CCCCC1=NC(=C(N1)Cl)C=O

InChI

InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)

InChIKey

JLVIHQCWASNXCK-UHFFFAOYSA-N

Compound name

2-butyl-5-chloro-1H-imidazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 747
Patents: 186.05598 Da
Monoisotopic Mass: 2.5
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]+	187.06326	138.5
[M+Na]+	209.04520	148.7
[M-H]-	185.04870	138.2
[M+NH4]+	204.08980	158.0
[M+K]+	225.01914	144.1
[M+H-H2O]+	169.05324	132.5
[M+HCOO]-	231.05418	155.7
[M+CH3COO]-	245.06983	178.4
[M+Na-2H]-	207.03065	142.3
[M]+	186.05543	141.0
[M]-	186.05653	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe