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

124
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 135.8
[M+Na]+ 250.93143 148.1
[M-H]- 226.93493 141.4
[M+NH4]+ 245.97603 156.9
[M+K]+ 266.90537 137.3
[M+H-H2O]+ 210.93947 136.3
[M+HCOO]- 272.94041 156.6
[M+CH3COO]- 286.95606 183.6
[M+Na-2H]- 248.91688 142.5
[M]+ 227.94166 154.9
[M]- 227.94276 154.9
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