CID 6437739

Isobutyl ionone

Structural Information

Molecular Formula
C16H26O
SMILES
CC1=CCCC(C1/C=C/C(=O)CC(C)C)(C)C
InChI
InChI=1S/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+
InChIKey
QLDFUXZWCMSFEO-CMDGGOBGSA-N
Compound name
(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

92
Patents

234.19836 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.20564 156.7
[M+Na]+ 257.18758 162.2
[M-H]- 233.19108 159.8
[M+NH4]+ 252.23218 177.1
[M+K]+ 273.16152 159.7
[M+H-H2O]+ 217.19562 151.9
[M+HCOO]- 279.19656 174.8
[M+CH3COO]- 293.21221 196.4
[M+Na-2H]- 255.17303 156.9
[M]+ 234.19781 156.2
[M]- 234.19891 156.2
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