CID 504

4-imidazolone

Structural Information

Molecular Formula
C3H4N2O
SMILES
C1C(=O)NC=N1
InChI
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)
InChIKey
CAAMSDWKXXPUJR-UHFFFAOYSA-N
Compound name
1,4-dihydroimidazol-5-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

94445
Patents

84.032364 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.039640 112.1
[M+Na]+ 107.02158 120.8
[M-H]- 83.025088 111.8
[M+NH4]+ 102.06619 134.2
[M+K]+ 122.99552 119.9
[M+H-H2O]+ 67.029624 106.0
[M+HCOO]- 129.03056 134.2
[M+CH3COO]- 143.04622 157.5
[M+Na-2H]- 105.00703 119.5
[M]+ 84.031815 108.9
[M]- 84.032913 108.9
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