CID 208438

Carquejol acetate

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(=C)[C@H]1[C@H](C=CCC1=C)OC(=O)C
InChI
InChI=1S/C12H16O2/c1-8(2)12-9(3)6-5-7-11(12)14-10(4)13/h5,7,11-12H,1,3,6H2,2,4H3/t11-,12+/m0/s1
InChIKey
LCKQEGQKVDFBIO-NWDGAFQWSA-N
Compound name
[(1S,6R)-5-methylidene-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 141.7
[M+Na]+ 215.10426 148.1
[M-H]- 191.10776 145.1
[M+NH4]+ 210.14886 161.5
[M+K]+ 231.07820 146.2
[M+H-H2O]+ 175.11230 136.5
[M+HCOO]- 237.11324 161.5
[M+CH3COO]- 251.12889 185.9
[M+Na-2H]- 213.08971 142.7
[M]+ 192.11449 140.1
[M]- 192.11559 140.1
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.