CID 549794

2,4-dimethylpent-1-en-3-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C)C(=O)C(=C)C
InChI
InChI=1S/C7H12O/c1-5(2)7(8)6(3)4/h6H,1H2,2-4H3
InChIKey
UOJLCZCVCRDIHL-UHFFFAOYSA-N
Compound name
2,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

112.08881 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 123.1
[M+Na]+ 135.078028 130.0
[M-H]- 111.081534 123.7
[M+NH4]+ 130.122633 145.9
[M+K]+ 151.051968 130.2
[M+H-H2O]+ 95.086070 119.2
[M+HCOO]- 157.087011 144.3
[M+CH3COO]- 171.102661 173.0
[M+Na-2H]- 133.063476 126.2
[M]+ 112.08826142 123.0
[M]- 112.08935858 123.0
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