CID 150694

3-(4-(1-(4-(2,3-epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C21H26O5
SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CO)O
InChI
InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3
InChIKey
NBLIPZBCGXIEFO-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

358.178 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 179.2
[M+Na]+ 381.16722 185.2
[M-H]- 357.17072 187.1
[M+NH4]+ 376.21182 184.6
[M+K]+ 397.14116 182.7
[M+H-H2O]+ 341.17526 171.2
[M+HCOO]- 403.17620 196.4
[M+CH3COO]- 417.19185 212.5
[M+Na-2H]- 379.15267 182.9
[M]+ 358.17745 185.7
[M]- 358.17855 185.7
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