CID 4166922

Bisphenol a (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether

Structural Information

Molecular Formula
C21H27ClO5
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
InChI
InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3
InChIKey
HDTYUHNZRYZEEB-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

443
Patents

394.1547 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16198 191.9
[M+Na]+ 417.14392 196.0
[M-H]- 393.14742 193.9
[M+NH4]+ 412.18852 201.8
[M+K]+ 433.11786 191.2
[M+H-H2O]+ 377.15196 185.2
[M+HCOO]- 439.15290 202.4
[M+CH3COO]- 453.16855 213.9
[M+Na-2H]- 415.12937 192.0
[M]+ 394.15415 196.5
[M]- 394.15525 196.5
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