CID 229391

4-(2,4,4-trimethylpentan-2-yl)phenyl acetate

Structural Information

Molecular Formula
C16H24O2
SMILES
CC(=O)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C16H24O2/c1-12(17)18-14-9-7-13(8-10-14)16(5,6)11-15(2,3)4/h7-10H,11H2,1-6H3
InChIKey
RZULFCXKNQZRLL-UHFFFAOYSA-N
Compound name
[4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

248.17763 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 160.9
[M+Na]+ 271.16685 172.1
[M+NH4]+ 266.21145 168.1
[M+K]+ 287.14079 166.8
[M-H]- 247.17035 161.5
[M+Na-2H]- 269.15230 166.2
[M]+ 248.17708 162.8
[M]- 248.17818 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe