CID 16058296

(r-(e))-5-isopropyl-8-methylnona-6,8-dien-2-one

Structural Information

Molecular Formula
C13H22O
SMILES
CC(C)[C@@H](CCC(=O)C)/C=C/C(=C)C
InChI
InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m1/s1
InChIKey
PQDRXUSSKFWCFA-STMXVASLSA-N
Compound name
(5R,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

2178
Patents

194.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.174346 149.6
[M+Na]+ 217.156288 154.1
[M-H]- 193.159794 149.2
[M+NH4]+ 212.200893 169.0
[M+K]+ 233.130228 152.6
[M+H-H2O]+ 177.164330 144.7
[M+HCOO]- 239.165271 168.0
[M+CH3COO]- 253.180921 190.4
[M+Na-2H]- 215.141736 148.2
[M]+ 194.16652142 150.2
[M]- 194.16761858 150.2
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