CID 524461

Menthadienyl acetate

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(=C)C1CCC(=C)C(C1)OC(=O)C
InChI
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3
InChIKey
CCLNPVCMIJDJLR-UHFFFAOYSA-N
Compound name
(2-methylidene-5-prop-1-en-2-ylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

35
Patents

194.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 143.6
[M+Na]+ 217.11990 149.0
[M-H]- 193.12340 146.6
[M+NH4]+ 212.16450 163.2
[M+K]+ 233.09384 147.3
[M+H-H2O]+ 177.12794 138.4
[M+HCOO]- 239.12888 161.9
[M+CH3COO]- 253.14453 186.3
[M+Na-2H]- 215.10535 143.7
[M]+ 194.13013 140.6
[M]- 194.13123 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe