CID 113934

3-(4-chloro-3,5-dimethylphenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C11H15ClO3
SMILES
CC1=CC(=CC(=C1Cl)C)OCC(CO)O
InChI
InChI=1S/C11H15ClO3/c1-7-3-10(4-8(2)11(7)12)15-6-9(14)5-13/h3-4,9,13-14H,5-6H2,1-2H3
InChIKey
HVILUKPDZDFAAL-UHFFFAOYSA-N
Compound name
3-(4-chloro-3,5-dimethylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

230.07097 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07825 147.4
[M+Na]+ 253.06019 156.3
[M-H]- 229.06369 148.9
[M+NH4]+ 248.10479 165.7
[M+K]+ 269.03413 152.3
[M+H-H2O]+ 213.06823 143.3
[M+HCOO]- 275.06917 163.5
[M+CH3COO]- 289.08482 186.4
[M+Na-2H]- 251.04564 149.9
[M]+ 230.07042 151.2
[M]- 230.07152 151.2
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

No patent data available for this compound.