CID 3479589

Bisphenol a bis(3-chloro-2-hydroxypropyl) ether

Structural Information

Molecular Formula
C21H26Cl2O4
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CCl)O)C2=CC=C(C=C2)OCC(CCl)O
InChI
InChI=1S/C21H26Cl2O4/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/h3-10,17-18,24-25H,11-14H2,1-2H3
InChIKey
PTCFDJRJOGPUFE-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

150
Patents

412.12082 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.128096 193.3
[M+Na]+ 435.110038 198.5
[M-H]- 411.113544 196.1
[M+NH4]+ 430.154643 203.8
[M+K]+ 451.083978 192.5
[M+H-H2O]+ 395.118080 187.2
[M+HCOO]- 457.119021 200.2
[M+CH3COO]- 471.134671 218.1
[M+Na-2H]- 433.095486 193.1
[M]+ 412.12027142 199.7
[M]- 412.12136858 199.7
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