CID 21866701

2-(4-bromophenyl)propane-1,3-diol

Structural Information

Molecular Formula
C9H11BrO2
SMILES
C1=CC(=CC=C1C(CO)CO)Br
InChI
InChI=1S/C9H11BrO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,11-12H,5-6H2
InChIKey
ZOOKQEIWOHSNOH-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

229.99425 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.00153 141.7
[M+Na]+ 252.98347 144.3
[M+NH4]+ 248.02807 146.2
[M+K]+ 268.95741 144.8
[M-H]- 228.98697 141.4
[M+Na-2H]- 250.96892 144.5
[M]+ 229.99370 140.7
[M]- 229.99480 140.7
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

patents stripe