CID 151509

6-methyl-6-hepten-2-one

Structural Information

Molecular Formula
C8H14O
SMILES
CC(=C)CCCC(=O)C
InChI
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h1,4-6H2,2-3H3
InChIKey
FMCHGBFGIKQNCT-UHFFFAOYSA-N
Compound name
6-methylhept-6-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

147
Patents

126.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 128.1
[M+Na]+ 149.093678 134.7
[M-H]- 125.097184 128.4
[M+NH4]+ 144.138283 150.4
[M+K]+ 165.067618 134.2
[M+H-H2O]+ 109.101720 123.8
[M+HCOO]- 171.102661 150.0
[M+CH3COO]- 185.118311 175.1
[M+Na-2H]- 147.079126 131.8
[M]+ 126.10391142 128.9
[M]- 126.10500858 128.9
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