CID 113939

3-(4-chloro-2-propylphenoxy)propane-1,2-diol

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]+ 245.093896 152.7
[M+Na]+ 267.075838 160.2
[M-H]- 243.079344 153.6
[M+NH4]+ 262.120443 170.1
[M+K]+ 283.049778 155.9
[M+H-H2O]+ 227.083880 148.0
[M+HCOO]- 289.084821 168.5
[M+CH3COO]- 303.100471 188.2
[M+Na-2H]- 265.061286 155.3
[M]+ 244.08607142 156.5
[M]- 244.08716858 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.