CID 12566304

Ethyl 3-(4-bromophenyl)-3-hydroxypropanoate

Structural Information

Molecular Formula
C11H13BrO3
SMILES
CCOC(=O)CC(C1=CC=C(C=C1)Br)O
InChI
InChI=1S/C11H13BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3
InChIKey
AMCGFHIZMJGGHD-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

272.00482 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01210 153.1
[M+Na]+ 294.99404 162.7
[M-H]- 270.99754 157.8
[M+NH4]+ 290.03864 172.3
[M+K]+ 310.96798 152.2
[M+H-H2O]+ 255.00208 152.8
[M+HCOO]- 317.00302 171.8
[M+CH3COO]- 331.01867 192.0
[M+Na-2H]- 292.97949 157.4
[M]+ 272.00427 172.8
[M]- 272.00537 172.8
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

patents stripe