CID 6450542

Methyl beta-ionyl acetate

Structural Information

Molecular Formula
C16H26O2
SMILES
CC[C@@H](/C=C/C1=C(CCCC1(C)C)C)OC(=O)C
InChI
InChI=1S/C16H26O2/c1-6-14(18-13(3)17)9-10-15-12(2)8-7-11-16(15,4)5/h9-10,14H,6-8,11H2,1-5H3/b10-9+/t14-/m0/s1
InChIKey
ZFLGHRQDYOPHNY-HBWSCVEGSA-N
Compound name
[(E,3S)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

250.19328 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 160.5
[M+Na]+ 273.18250 165.9
[M-H]- 249.18600 163.5
[M+NH4]+ 268.22710 180.2
[M+K]+ 289.15644 163.9
[M+H-H2O]+ 233.19054 155.5
[M+HCOO]- 295.19148 178.8
[M+CH3COO]- 309.20713 197.7
[M+Na-2H]- 271.16795 160.6
[M]+ 250.19273 161.3
[M]- 250.19383 161.3
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