CID 75984

5-hepten-2-one, 6-methyl-3-(3-methyl-2-butenyl)-

Structural Information

Molecular Formula
C13H22O
SMILES
CC(=CCC(CC=C(C)C)C(=O)C)C
InChI
InChI=1S/C13H22O/c1-10(2)6-8-13(12(5)14)9-7-11(3)4/h6-7,13H,8-9H2,1-5H3
InChIKey
XQRBPMRCHFTCNL-UHFFFAOYSA-N
Compound name
6-methyl-3-(3-methylbut-2-enyl)hept-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.16707 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 149.7
[M+Na]+ 217.15629 154.4
[M-H]- 193.15979 149.4
[M+NH4]+ 212.20089 169.3
[M+K]+ 233.13023 152.8
[M+H-H2O]+ 177.16433 144.9
[M+HCOO]- 239.16527 168.2
[M+CH3COO]- 253.18092 189.7
[M+Na-2H]- 215.14174 148.3
[M]+ 194.16652 150.3
[M]- 194.16762 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe