CID 123821754

3-bromo-5-formyl-4-hydroxybenzoic acid

Structural Information

Molecular Formula
C8H5BrO4
SMILES
C1=C(C=C(C(=C1C=O)O)Br)C(=O)O
InChI
InChI=1S/C8H5BrO4/c9-6-2-4(8(12)13)1-5(3-10)7(6)11/h1-3,11H,(H,12,13)
InChIKey
PNSZBDCRUVMPKG-UHFFFAOYSA-N
Compound name
3-bromo-5-formyl-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

243.93712 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.944396 138.5
[M+Na]+ 266.926338 150.9
[M-H]- 242.929844 143.0
[M+NH4]+ 261.970943 158.4
[M+K]+ 282.900278 139.7
[M+H-H2O]+ 226.934380 138.9
[M+HCOO]- 288.935321 158.0
[M+CH3COO]- 302.950971 184.5
[M+Na-2H]- 264.911786 144.0
[M]+ 243.93657142 157.5
[M]- 243.93766858 157.5
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