CID 69641

5,6-dimethyl-5-hepten-2-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC(=C(C)CCC(=O)C)C
InChI
InChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h5-6H2,1-4H3
InChIKey
HASNVACCRLSDMU-UHFFFAOYSA-N
Compound name
5,6-dimethylhept-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

48
Patents

140.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 132.8
[M+Na]+ 163.109338 138.9
[M-H]- 139.112844 133.1
[M+NH4]+ 158.153943 154.6
[M+K]+ 179.083278 138.6
[M+H-H2O]+ 123.117380 128.5
[M+HCOO]- 185.118321 153.4
[M+CH3COO]- 199.133971 178.4
[M+Na-2H]- 161.094786 134.8
[M]+ 140.11957142 133.3
[M]- 140.12066858 133.3
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