CID 20384912

6-methylhept-1-en-3-one

Structural Information

Molecular Formula
C8H14O
SMILES
CC(C)CCC(=O)C=C
InChI
InChI=1S/C8H14O/c1-4-8(9)6-5-7(2)3/h4,7H,1,5-6H2,2-3H3
InChIKey
MDIMAZURMJNUMX-UHFFFAOYSA-N
Compound name
6-methylhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

126.10446 Da
Monoisotopic Mass

2.2
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