CID 8306

116-37-0

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(C)O)O
InChI
InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3
InChIKey
MIUUNYUUEFHIHM-UHFFFAOYSA-N
Compound name
1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1440
Patents

344.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 184.7
[M+Na]+ 367.18798 195.9
[M+NH4]+ 362.23258 190.7
[M+K]+ 383.16192 190.5
[M-H]- 343.19148 186.6
[M+Na-2H]- 365.17343 190.4
[M]+ 344.19821 186.8
[M]- 344.19931 186.8
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