CID 11126205

5-methylhex-4-en-2-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC(=CCC(=O)C)C
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4H,5H2,1-3H3
InChIKey
GGBXJDKSEHTBLW-UHFFFAOYSA-N
Compound name
5-methylhex-4-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 123.5
[M+Na]+ 135.078028 130.6
[M-H]- 111.081534 124.0
[M+NH4]+ 130.122633 146.5
[M+K]+ 151.051968 130.4
[M+H-H2O]+ 95.086070 119.5
[M+HCOO]- 157.087011 145.7
[M+CH3COO]- 171.102661 171.4
[M+Na-2H]- 133.063476 127.8
[M]+ 112.08826142 123.9
[M]- 112.08935858 123.9
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