CID 120400

Brn 2565777

Structural Information

Molecular Formula
C17H18Cl2O4
SMILES
C1=CC(=CC=C1OCC(CO)(CO)COC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H18Cl2O4/c18-13-1-5-15(6-2-13)22-11-17(9-20,10-21)12-23-16-7-3-14(19)4-8-16/h1-8,20-21H,9-12H2
InChIKey
PSOSGZGSAABPRJ-UHFFFAOYSA-N
Compound name
2,2-bis[(4-chlorophenoxy)methyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05823 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06551 177.1
[M+Na]+ 379.04745 184.7
[M-H]- 355.05095 180.5
[M+NH4]+ 374.09205 190.1
[M+K]+ 395.02139 178.3
[M+H-H2O]+ 339.05549 171.3
[M+HCOO]- 401.05643 187.2
[M+CH3COO]- 415.07208 204.9
[M+Na-2H]- 377.03290 181.1
[M]+ 356.05768 183.1
[M]- 356.05878 183.1
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

No patent data available for this compound.