CID 104413

2-butanone, 4-[2,5-bis(acetyloxy)-3,4,6-trimethylphenyl]-

Structural Information

Molecular Formula
C17H22O5
SMILES
CC1=C(C(=C(C(=C1OC(=O)C)C)CCC(=O)C)OC(=O)C)C
InChI
InChI=1S/C17H22O5/c1-9(18)7-8-15-12(4)16(21-13(5)19)10(2)11(3)17(15)22-14(6)20/h7-8H2,1-6H3
InChIKey
ZLPIWEHMRPAXFS-UHFFFAOYSA-N
Compound name
[4-acetyloxy-2,3,6-trimethyl-5-(3-oxobutyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

306.14673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 166.5
[M+Na]+ 329.13595 175.1
[M-H]- 305.13945 170.9
[M+NH4]+ 324.18055 182.5
[M+K]+ 345.10989 174.1
[M+H-H2O]+ 289.14399 160.5
[M+HCOO]- 351.14493 187.2
[M+CH3COO]- 365.16058 210.5
[M+Na-2H]- 327.12140 164.1
[M]+ 306.14618 174.6
[M]- 306.14728 174.6
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