CID 2757028

3-bromomandelic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
C1=CC(=CC(=C1)Br)C(C(=O)O)O
InChI
InChI=1S/C8H7BrO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey
CBEMVOYIUQADIA-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

229.95786 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96514 138.0
[M+Na]+ 252.94708 140.0
[M+NH4]+ 247.99168 141.7
[M+K]+ 268.92102 142.0
[M-H]- 228.95058 136.9
[M+Na-2H]- 250.93253 140.3
[M]+ 229.95731 136.5
[M]- 229.95841 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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