CID 107371

3-(2,4,6-trichlorophenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C9H9Cl3O3
SMILES
C1=C(C=C(C(=C1Cl)OCC(CO)O)Cl)Cl
InChI
InChI=1S/C9H9Cl3O3/c10-5-1-7(11)9(8(12)2-5)15-4-6(14)3-13/h1-2,6,13-14H,3-4H2
InChIKey
UEYYGXZIKYKIMT-UHFFFAOYSA-N
Compound name
3-(2,4,6-trichlorophenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.96173 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96901 147.2
[M+Na]+ 292.95095 157.1
[M-H]- 268.95445 147.3
[M+NH4]+ 287.99555 164.2
[M+K]+ 308.92489 151.4
[M+H-H2O]+ 252.95899 145.1
[M+HCOO]- 314.95993 153.7
[M+CH3COO]- 328.97558 190.6
[M+Na-2H]- 290.93640 149.4
[M]+ 269.96118 151.4
[M]- 269.96228 151.4
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