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

74
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 143.1
[M+Na]+ 252.98347 153.2
[M-H]- 228.98697 146.8
[M+NH4]+ 248.02807 163.4
[M+K]+ 268.95741 141.8
[M+H-H2O]+ 212.99151 143.5
[M+HCOO]- 274.99245 161.6
[M+CH3COO]- 289.00810 182.7
[M+Na-2H]- 250.96892 149.1
[M]+ 229.99370 160.4
[M]- 229.99480 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