CID 68252

Thymol acetate

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=CC(=C(C=C1)C(C)C)OC(=O)C
InChI
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChIKey
WFMIUXMJJBBOGJ-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

223
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 141.5
[M+Na]+ 215.10426 149.4
[M-H]- 191.10776 145.6
[M+NH4]+ 210.14886 161.6
[M+K]+ 231.07820 148.3
[M+H-H2O]+ 175.11230 136.0
[M+HCOO]- 237.11324 163.8
[M+CH3COO]- 251.12889 186.9
[M+Na-2H]- 213.08971 144.4
[M]+ 192.11449 144.2
[M]- 192.11559 144.2
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