CID 3069799

Brn 4760355

Structural Information

Molecular Formula
C19H20O4
SMILES
CC1=C(C(=C(C(=C1O)C)CC(=O)C2=CC=CC=C2)OC(=O)C)C
InChI
InChI=1S/C19H20O4/c1-11-12(2)19(23-14(4)20)16(13(3)18(11)22)10-17(21)15-8-6-5-7-9-15/h5-9,22H,10H2,1-4H3
InChIKey
KAEXAUGHUYWMLE-UHFFFAOYSA-N
Compound name
(4-hydroxy-2,3,5-trimethyl-6-phenacylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.13617 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 171.2
[M+Na]+ 335.12539 179.5
[M-H]- 311.12889 177.4
[M+NH4]+ 330.16999 185.7
[M+K]+ 351.09933 176.2
[M+H-H2O]+ 295.13343 163.9
[M+HCOO]- 357.13437 191.6
[M+CH3COO]- 371.15002 208.3
[M+Na-2H]- 333.11084 170.4
[M]+ 312.13562 175.2
[M]- 312.13672 175.2
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

No patent data available for this compound.