CID 51040

Avobenzone

Structural Information

Molecular Formula
C20H22O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
InChIKey
XNEFYCZVKIDDMS-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

236
References

46441
Patents

310.1569 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 173.5
[M+Na]+ 333.14612 179.7
[M-H]- 309.14962 180.1
[M+NH4]+ 328.19072 188.1
[M+K]+ 349.12006 176.6
[M+H-H2O]+ 293.15416 165.9
[M+HCOO]- 355.15510 193.3
[M+CH3COO]- 369.17075 208.1
[M+Na-2H]- 331.13157 175.5
[M]+ 310.15635 176.6
[M]- 310.15745 176.6
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