CID 12689514

(3e)-4-(1h-imidazol-2-yl)but-3-en-2-one

Structural Information

Molecular Formula
C7H8N2O
SMILES
CC(=O)/C=C/C1=NC=CN1
InChI
InChI=1S/C7H8N2O/c1-6(10)2-3-7-8-4-5-9-7/h2-5H,1H3,(H,8,9)/b3-2+
InChIKey
UUYBPRADVKXGFI-NSCUHMNNSA-N
Compound name
(E)-4-(1H-imidazol-2-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

136.06366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.07094 128.0
[M+Na]+ 159.05288 136.1
[M-H]- 135.05638 127.5
[M+NH4]+ 154.09748 148.0
[M+K]+ 175.02682 133.7
[M+H-H2O]+ 119.06092 121.3
[M+HCOO]- 181.06186 149.4
[M+CH3COO]- 195.07751 168.5
[M+Na-2H]- 157.03833 133.0
[M]+ 136.06311 126.3
[M]- 136.06421 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe