CID 6441874

Methyl-beta-ionyl acetate

Structural Information

Molecular Formula
C16H26O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C(\C)/C(C)OC(=O)C
InChI
InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h10,13H,7-9H2,1-6H3/b12-10+
InChIKey
OAJKZBWQHVYGAI-ZRDIBKRKSA-N
Compound name
[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

250.19328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 159.9
[M+Na]+ 273.18250 165.1
[M-H]- 249.18600 163.0
[M+NH4]+ 268.22710 179.5
[M+K]+ 289.15644 163.7
[M+H-H2O]+ 233.19054 155.1
[M+HCOO]- 295.19148 177.2
[M+CH3COO]- 309.20713 198.6
[M+Na-2H]- 271.16795 158.9
[M]+ 250.19273 160.1
[M]- 250.19383 160.1
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

No patent data available for this compound.