CID 15797

Octabenzone

Structural Information

Molecular Formula
C21H26O3
SMILES
CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
InChIKey
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
Compound name
(2-hydroxy-4-octoxyphenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

18
References

53329
Patents

326.1882 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 181.4
[M+Na]+ 349.17742 194.4
[M+NH4]+ 344.22202 188.4
[M+K]+ 365.15136 185.9
[M-H]- 325.18092 184.9
[M+Na-2H]- 347.16287 188.4
[M]+ 326.18765 184.3
[M]- 326.18875 184.3
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