CID 60758008

1-(1-methyl-1h-imidazol-2-yl)butan-2-one

Structural Information

Molecular Formula
C8H12N2O
SMILES
CCC(=O)CC1=NC=CN1C
InChI
InChI=1S/C8H12N2O/c1-3-7(11)6-8-9-4-5-10(8)2/h4-5H,3,6H2,1-2H3
InChIKey
IRVYEMSPHLQFIT-UHFFFAOYSA-N
Compound name
1-(1-methylimidazol-2-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

152.09496 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.10224 132.0
[M+Na]+ 175.08418 140.7
[M-H]- 151.08768 133.1
[M+NH4]+ 170.12878 152.5
[M+K]+ 191.05812 139.6
[M+H-H2O]+ 135.09222 125.2
[M+HCOO]- 197.09316 154.4
[M+CH3COO]- 211.10881 176.9
[M+Na-2H]- 173.06963 136.4
[M]+ 152.09441 133.8
[M]- 152.09551 133.8
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