CID 100990

Cuminyl acetate

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)C1=CC=C(C=C1)COC(=O)C
InChI
InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
InChIKey
QBCRVYRADYXNOW-UHFFFAOYSA-N
Compound name
(4-propan-2-ylphenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

136
Patents

192.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.7
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 146.4
[M+NH4]+ 210.14886 162.5
[M+K]+ 231.07820 148.5
[M+H-H2O]+ 175.11230 136.9
[M+HCOO]- 237.11324 165.0
[M+CH3COO]- 251.12889 185.7
[M+Na-2H]- 213.08971 146.2
[M]+ 192.11449 145.0
[M]- 192.11559 145.0
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