CID 113938

3-(2-chloro-6-propylphenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C12H17ClO3
SMILES
CCCC1=C(C(=CC=C1)Cl)OCC(CO)O
InChI
InChI=1S/C12H17ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h3,5-6,10,14-15H,2,4,7-8H2,1H3
InChIKey
WBEXQMNCOCWOMJ-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-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 160.2
[M-H]- 243.07934 153.6
[M+NH4]+ 262.12044 170.1
[M+K]+ 283.04978 155.9
[M+H-H2O]+ 227.08388 148.0
[M+HCOO]- 289.08482 168.5
[M+CH3COO]- 303.10047 188.2
[M+Na-2H]- 265.06129 155.3
[M]+ 244.08607 156.5
[M]- 244.08717 156.5
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.