CID 113927

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

Structural Information

Molecular Formula
C12H17BrO3
SMILES
CCCC1=C(C(=CC=C1)Br)OCC(CO)O
InChI
InChI=1S/C12H17BrO3/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
RNKBIXXGAAQHCZ-UHFFFAOYSA-N
Compound name
3-(2-bromo-6-propylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0361 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04338 158.1
[M+Na]+ 311.02532 159.9
[M+NH4]+ 306.06992 161.5
[M+K]+ 326.99926 160.3
[M-H]- 287.02882 157.2
[M+Na-2H]- 309.01077 159.3
[M]+ 288.03555 156.8
[M]- 288.03665 156.8
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.