CID 22320796

3-bromo-5-formylbenzoic acid

Structural Information

Molecular Formula
C8H5BrO3
SMILES
C1=C(C=C(C=C1C(=O)O)Br)C=O
InChI
InChI=1S/C8H5BrO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-4H,(H,11,12)
InChIKey
NQFXEXFUWOVHGW-UHFFFAOYSA-N
Compound name
3-bromo-5-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

227.94221 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.949486 135.8
[M+Na]+ 250.931428 148.1
[M-H]- 226.934934 141.4
[M+NH4]+ 245.976033 156.9
[M+K]+ 266.905368 137.3
[M+H-H2O]+ 210.939470 136.3
[M+HCOO]- 272.940411 156.6
[M+CH3COO]- 286.956061 183.6
[M+Na-2H]- 248.916876 142.5
[M]+ 227.94166142 154.9
[M]- 227.94275858 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

No literature data available for this compound.

Patent stripe

patents stripe