CID 44087

3-bromo-2-hydroxypropyl benzoate

Structural Information

Molecular Formula
C10H11BrO3
SMILES
C1=CC=C(C=C1)C(=O)OCC(CBr)O
InChI
InChI=1S/C10H11BrO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKey
WPROCBDMOWIRCU-UHFFFAOYSA-N
Compound name
(3-bromo-2-hydroxypropyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.98917 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.996446 149.3
[M+Na]+ 280.978388 158.5
[M-H]- 256.981894 153.8
[M+NH4]+ 276.022993 168.7
[M+K]+ 296.952328 148.2
[M+H-H2O]+ 240.986430 149.0
[M+HCOO]- 302.987371 168.3
[M+CH3COO]- 317.003021 188.1
[M+Na-2H]- 278.963836 154.8
[M]+ 257.98862142 168.3
[M]- 257.98971858 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.