CID 113936

3-(o-chlorophenoxy)-2-methyl-1,2-propanediol

Structural Information

Molecular Formula
C10H13ClO3
SMILES
CC(CO)(COC1=CC=CC=C1Cl)O
InChI
InChI=1S/C10H13ClO3/c1-10(13,6-12)7-14-9-5-3-2-4-8(9)11/h2-5,12-13H,6-7H2,1H3
InChIKey
NUUIWQTXXMNXON-UHFFFAOYSA-N
Compound name
3-(2-chlorophenoxy)-2-methylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.05533 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06261 144.3
[M+Na]+ 239.04455 152.4
[M-H]- 215.04805 145.4
[M+NH4]+ 234.08915 162.7
[M+K]+ 255.01849 148.5
[M+H-H2O]+ 199.05259 140.2
[M+HCOO]- 261.05353 160.1
[M+CH3COO]- 275.06918 180.5
[M+Na-2H]- 237.03000 150.6
[M]+ 216.05478 147.0
[M]- 216.05588 147.0
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.