CID 225735

Ethyl 2,3-dibromo-3-phenylpropanoate

Structural Information

Molecular Formula
C11H12Br2O2
SMILES
CCOC(=O)C(C(C1=CC=CC=C1)Br)Br
InChI
InChI=1S/C11H12Br2O2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKey
CCYOCUPSKJUNMD-UHFFFAOYSA-N
Compound name
ethyl 2,3-dibromo-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

333.9204 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.92768 154.1
[M+Na]+ 356.90962 162.5
[M-H]- 332.91312 160.2
[M+NH4]+ 351.95422 171.6
[M+K]+ 372.88356 147.9
[M+H-H2O]+ 316.91766 161.5
[M+HCOO]- 378.91860 168.1
[M+CH3COO]- 392.93425 208.2
[M+Na-2H]- 354.89507 158.3
[M]+ 333.91985 188.4
[M]- 333.92095 188.4
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