CID 603860

5-bromo-2-formylbenzoic acid

Structural Information

Molecular Formula
C8H5BrO3
SMILES
C1=CC(=C(C=C1Br)C(=O)O)C=O
InChI
InChI=1S/C8H5BrO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)
InChIKey
WAMUJTFUQTUCJQ-UHFFFAOYSA-N
Compound name
5-bromo-2-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

227.94221 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.94949 136.5
[M+Na]+ 250.93143 139.8
[M+NH4]+ 245.97603 140.5
[M+K]+ 266.90537 140.8
[M-H]- 226.93493 135.9
[M+Na-2H]- 248.91688 139.4
[M]+ 227.94166 135.5
[M]- 227.94276 135.5
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

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