CID 2803651

2,3,4,5,6-pentamethylbenzyl acetate

Structural Information

Molecular Formula
C14H20O2
SMILES
CC1=C(C(=C(C(=C1C)C)COC(=O)C)C)C
InChI
InChI=1S/C14H20O2/c1-8-9(2)11(4)14(7-16-13(6)15)12(5)10(8)3/h7H2,1-6H3
InChIKey
HNYCNHWRRXKSTJ-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentamethylphenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

220.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 150.7
[M+Na]+ 243.13555 164.4
[M+NH4]+ 238.18015 158.7
[M+K]+ 259.10949 157.9
[M-H]- 219.13905 152.9
[M+Na-2H]- 241.12100 155.8
[M]+ 220.14578 153.4
[M]- 220.14688 153.4
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