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]+ 251.200556 159.9
[M+Na]+ 273.182498 165.1
[M-H]- 249.186004 163.0
[M+NH4]+ 268.227103 179.5
[M+K]+ 289.156438 163.7
[M+H-H2O]+ 233.190540 155.1
[M+HCOO]- 295.191481 177.2
[M+CH3COO]- 309.207131 198.6
[M+Na-2H]- 271.167946 158.9
[M]+ 250.19273142 160.1
[M]- 250.19382858 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.