CID 5362893

4-methyl-4e-hepten-3-one

Structural Information

Molecular Formula
C8H14O
SMILES
CC/C=C(\C)/C(=O)CC
InChI
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h6H,4-5H2,1-3H3/b7-6+
InChIKey
BDBHRHLQMIKKIB-VOTSOKGWSA-N
Compound name
(E)-4-methylhept-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
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 128.3
[M+Na]+ 149.093678 135.0
[M-H]- 125.097184 128.6
[M+NH4]+ 144.138283 150.7
[M+K]+ 165.067618 134.5
[M+H-H2O]+ 109.101720 124.0
[M+HCOO]- 171.102661 150.2
[M+CH3COO]- 185.118311 174.4
[M+Na-2H]- 147.079126 132.0
[M]+ 126.10391142 129.0
[M]- 126.10500858 129.0
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