CID 4169196

13836-48-1

Structural Information

Molecular Formula
C21H25ClO4
SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CCl)O
InChI
InChI=1S/C21H25ClO4/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/h3-10,17,20,23H,11-14H2,1-2H3
InChIKey
HLLOKZYCSSQYEB-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

376.14413 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15141 181.5
[M+Na]+ 399.13335 188.6
[M-H]- 375.13685 190.4
[M+NH4]+ 394.17795 187.8
[M+K]+ 415.10729 184.9
[M+H-H2O]+ 359.14139 173.8
[M+HCOO]- 421.14233 195.6
[M+CH3COO]- 435.15798 216.1
[M+Na-2H]- 397.11880 185.0
[M]+ 376.14358 190.4
[M]- 376.14468 190.4
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