CID 12091724

1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)1,3-propanediol

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)OC)O)O
InChI
InChI=1S/C20H26O3/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/h5-12,18-19,21-22H,13H2,1-4H3
InChIKey
GTIRDWBOUTYFQO-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

314.1882 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 177.6
[M+Na]+ 337.17742 189.5
[M+NH4]+ 332.22202 184.4
[M+K]+ 353.15136 183.9
[M-H]- 313.18092 180.1
[M+Na-2H]- 335.16287 184.0
[M]+ 314.18765 180.0
[M]- 314.18875 180.0
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