CID 94579

Isopulegyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(=C)C
InChI
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1
InChIKey
HLHIVJRLODSUCI-ADEWGFFLSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1627
Patents

196.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 145.3
[M+Na]+ 219.13555 150.4
[M-H]- 195.13905 148.3
[M+NH4]+ 214.18015 164.9
[M+K]+ 235.10949 149.3
[M+H-H2O]+ 179.14359 140.1
[M+HCOO]- 241.14453 163.4
[M+CH3COO]- 255.16018 187.2
[M+Na-2H]- 217.12100 145.3
[M]+ 196.14578 143.0
[M]- 196.14688 143.0
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