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

65
Patents

229.99425 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.001526 143.1
[M+Na]+ 252.983468 153.2
[M-H]- 228.986974 146.8
[M+NH4]+ 248.028073 163.4
[M+K]+ 268.957408 141.8
[M+H-H2O]+ 212.991510 143.5
[M+HCOO]- 274.992451 161.6
[M+CH3COO]- 289.008101 182.7
[M+Na-2H]- 250.968916 149.1
[M]+ 229.99370142 160.4
[M]- 229.99479858 160.4
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

patents stripe