CID 113939

3-(4-chloro-2-propylphenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C12H17ClO3
SMILES
CCCC1=C(C=CC(=C1)Cl)OCC(CO)O
InChI
InChI=1S/C12H17ClO3/c1-2-3-9-6-10(13)4-5-12(9)16-8-11(15)7-14/h4-6,11,14-15H,2-3,7-8H2,1H3
InChIKey
YJVYEOGCTYVBEA-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-propylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.08662 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09390 152.7
[M+Na]+ 267.07584 164.8
[M+NH4]+ 262.12044 160.1
[M+K]+ 283.04978 158.5
[M-H]- 243.07934 153.3
[M+Na-2H]- 265.06129 157.4
[M]+ 244.08607 154.7
[M]- 244.08717 154.7
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.