CID 103953

5-methyl-3-methylene-5-hexen-2-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC(=C)CC(=C)C(=O)C
InChI
InChI=1S/C8H12O/c1-6(2)5-7(3)8(4)9/h1,3,5H2,2,4H3
InChIKey
WEAGIKYKIOBREP-UHFFFAOYSA-N
Compound name
5-methyl-3-methylidenehex-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

124.08881 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 126.1
[M+Na]+ 147.07803 132.8
[M-H]- 123.08153 126.5
[M+NH4]+ 142.12263 148.3
[M+K]+ 163.05197 132.1
[M+H-H2O]+ 107.08607 122.0
[M+HCOO]- 169.08701 147.2
[M+CH3COO]- 183.10266 175.0
[M+Na-2H]- 145.06348 128.7
[M]+ 124.08826 125.6
[M]- 124.08936 125.6
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