CID 12297938

2-(1h-imidazol-2-yl)-malonaldehyde

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C1=CN=C(N1)C(C=O)C=O

InChI

InChI=1S/C6H6N2O2/c9-3-5(4-10)6-7-1-2-8-6/h1-5H,(H,7,8)

InChIKey

LZUBFSKJDPQINC-UHFFFAOYSA-N

Compound name

2-(1H-imidazol-2-yl)propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 138.04292 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]+	139.05020	126.0
[M+Na]+	161.03214	134.4
[M-H]-	137.03564	125.6
[M+NH4]+	156.07674	145.7
[M+K]+	177.00608	132.7
[M+H-H2O]+	121.04018	119.3
[M+HCOO]-	183.04112	147.9
[M+CH3COO]-	197.05677	168.2
[M+Na-2H]-	159.01759	131.6
[M]+	138.04237	125.4
[M]-	138.04347	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe