CID 150841

Imidazole-4-acetaldehyde

Structural Information

Molecular Formula
C5H6N2O
SMILES
C1=C(NC=N1)CC=O
InChI
InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
InChIKey
MQSRGWNVEZRLDK-UHFFFAOYSA-N
Compound name
2-(1H-imidazol-5-yl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

469
Patents

110.04801 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.055286 119.1
[M+Na]+ 133.037228 128.0
[M-H]- 109.040734 118.8
[M+NH4]+ 128.081833 140.2
[M+K]+ 149.011168 126.3
[M+H-H2O]+ 93.045270 112.6
[M+HCOO]- 155.046211 142.0
[M+CH3COO]- 169.061861 163.2
[M+Na-2H]- 131.022676 126.5
[M]+ 110.04746142 118.1
[M]- 110.04855858 118.1
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