CID 193545

Methylimidazole acetaldehyde

Structural Information

Molecular Formula
C6H8N2O
SMILES
CN1C=C(N=C1)CC=O
InChI
InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3
InChIKey
GCQHUBANENYTLB-UHFFFAOYSA-N
Compound name
2-(1-methylimidazol-4-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

21
Patents

124.06366 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 122.3
[M+Na]+ 147.052878 132.2
[M-H]- 123.056384 123.7
[M+NH4]+ 142.097483 144.0
[M+K]+ 163.026818 131.2
[M+H-H2O]+ 107.060920 115.8
[M+HCOO]- 169.061861 146.4
[M+CH3COO]- 183.077511 170.0
[M+Na-2H]- 145.038326 129.0
[M]+ 124.06311142 124.0
[M]- 124.06420858 124.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe