CID 113941

3-(4-chloro-3-methylphenoxy)-2-methylpropane-1,2-diol

Structural Information

Molecular Formula
C11H15ClO3
SMILES
CC1=C(C=CC(=C1)OCC(C)(CO)O)Cl
InChI
InChI=1S/C11H15ClO3/c1-8-5-9(3-4-10(8)12)15-7-11(2,14)6-13/h3-5,13-14H,6-7H2,1-2H3
InChIKey
QYSUVIBYLINMGG-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-methylphenoxy)-2-methylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07097 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07825 148.4
[M+Na]+ 253.06019 157.1
[M-H]- 229.06369 149.7
[M+NH4]+ 248.10479 166.5
[M+K]+ 269.03413 153.0
[M+H-H2O]+ 213.06823 144.4
[M+HCOO]- 275.06917 163.9
[M+CH3COO]- 289.08482 184.7
[M+Na-2H]- 251.04564 153.6
[M]+ 230.07042 151.9
[M]- 230.07152 151.9
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.