CID 3048388

3-(2-allyl-6-bromophenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C12H15BrO3
SMILES
C=CCC1=C(C(=CC=C1)Br)OCC(CO)O
InChI
InChI=1S/C12H15BrO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h2-3,5-6,10,14-15H,1,4,7-8H2
InChIKey
ITDDTOSAIBLWDV-UHFFFAOYSA-N
Compound name
3-(2-bromo-6-prop-2-enylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.02045 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02773 157.2
[M+Na]+ 309.00967 167.0
[M-H]- 285.01317 160.6
[M+NH4]+ 304.05427 175.4
[M+K]+ 324.98361 154.9
[M+H-H2O]+ 269.01771 156.8
[M+HCOO]- 331.01865 175.0
[M+CH3COO]- 345.03430 193.3
[M+Na-2H]- 306.99512 161.0
[M]+ 286.01990 176.4
[M]- 286.02100 176.4
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.