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

14
Patents

250.19328 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 160.5
[M+Na]+ 273.182498 165.9
[M-H]- 249.186004 163.5
[M+NH4]+ 268.227103 180.2
[M+K]+ 289.156438 163.9
[M+H-H2O]+ 233.190540 155.5
[M+HCOO]- 295.191481 178.8
[M+CH3COO]- 309.207131 197.7
[M+Na-2H]- 271.167946 160.6
[M]+ 250.19273142 161.3
[M]- 250.19382858 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