CID 111037

Alpha-terpinyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1=CCC(CC1)C(C)(C)OC(=O)C
InChI
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
InChIKey
IGODOXYLBBXFDW-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

54
References

11009
Patents

196.14633 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 145.2
[M+Na]+ 219.135548 150.8
[M-H]- 195.139054 148.4
[M+NH4]+ 214.180153 164.9
[M+K]+ 235.109488 150.1
[M+H-H2O]+ 179.143590 140.1
[M+HCOO]- 241.144531 164.1
[M+CH3COO]- 255.160181 185.9
[M+Na-2H]- 217.120996 148.8
[M]+ 196.14578142 144.8
[M]- 196.14687858 144.8
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