CID 77788

4137-11-5

Structural Information

Molecular Formula
C21H20O3
SMILES
C1=CC(=CC=C1CCC(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C21H20O3/c22-18-8-1-15(2-9-18)3-14-21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h1-2,4-13,21-24H,3,14H2
InChIKey
GRAGBWDYQWZYKP-UHFFFAOYSA-N
Compound name
4-[3,3-bis(4-hydroxyphenyl)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

553
Patents

320.14124 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14852 176.2
[M+Na]+ 343.13046 181.8
[M-H]- 319.13396 181.9
[M+NH4]+ 338.17506 187.9
[M+K]+ 359.10440 175.7
[M+H-H2O]+ 303.13850 167.7
[M+HCOO]- 365.13944 194.5
[M+CH3COO]- 379.15509 202.3
[M+Na-2H]- 341.11591 178.2
[M]+ 320.14069 174.2
[M]- 320.14179 174.2
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

patents stripe