CID 22705

2,3-dibromo-3-phenylpropionic acid

Structural Information

Molecular Formula
C9H8Br2O2
SMILES
C1=CC=C(C=C1)C(C(C(=O)O)Br)Br
InChI
InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
InChIKey
FXJWTHBNVZNQQP-UHFFFAOYSA-N
Compound name
2,3-dibromo-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

121
Patents

305.8891 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.896376 146.8
[M+Na]+ 328.878318 155.5
[M-H]- 304.881824 152.1
[M+NH4]+ 323.922923 164.5
[M+K]+ 344.852258 140.5
[M+H-H2O]+ 288.886360 154.6
[M+HCOO]- 350.887301 160.2
[M+CH3COO]- 364.902951 202.3
[M+Na-2H]- 326.863766 151.5
[M]+ 305.88855142 179.2
[M]- 305.88964858 179.2
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