CID 77770

4122-52-5

Structural Information

Molecular Formula
C6H8N2O
SMILES
CCC(=O)N1C=CN=C1
InChI
InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3
InChIKey
GDBUORNHWAZSNU-UHFFFAOYSA-N
Compound name
1-imidazol-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

124.06366 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 123.5
[M+Na]+ 147.05288 132.2
[M-H]- 123.05638 124.6
[M+NH4]+ 142.09748 144.9
[M+K]+ 163.02682 131.7
[M+H-H2O]+ 107.06092 116.8
[M+HCOO]- 169.06186 146.6
[M+CH3COO]- 183.07751 169.1
[M+Na-2H]- 145.03833 129.7
[M]+ 124.06311 124.1
[M]- 124.06421 124.1
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