CID 6801

2,2'-dihydroxy-4-octyloxybenzophenone

Structural Information

Molecular Formula
C21H26O4
SMILES
CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O
InChI
InChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3
InChIKey
XRCGPZWJUXJKJF-UHFFFAOYSA-N
Compound name
(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

389
Patents

342.1831 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 183.8
[M+Na]+ 365.17232 188.8
[M-H]- 341.17582 187.2
[M+NH4]+ 360.21692 195.7
[M+K]+ 381.14626 184.0
[M+H-H2O]+ 325.18036 175.5
[M+HCOO]- 387.18130 202.7
[M+CH3COO]- 401.19695 209.7
[M+Na-2H]- 363.15777 183.8
[M]+ 342.18255 187.1
[M]- 342.18365 187.1
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