CID 5364923

4-hepten-3-one, 5-methyl-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

126.10446 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 129.3
[M+Na]+ 149.09368 139.5
[M+NH4]+ 144.13828 137.1
[M+K]+ 165.06762 134.0
[M-H]- 125.09718 128.6
[M+Na-2H]- 147.07913 132.6
[M]+ 126.10391 130.3
[M]- 126.10501 130.3
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