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

2
Patents

243.93712 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94440 138.5
[M+Na]+ 266.92634 150.9
[M-H]- 242.92984 143.0
[M+NH4]+ 261.97094 158.4
[M+K]+ 282.90028 139.7
[M+H-H2O]+ 226.93438 138.9
[M+HCOO]- 288.93532 158.0
[M+CH3COO]- 302.95097 184.5
[M+Na-2H]- 264.91179 144.0
[M]+ 243.93657 157.5
[M]- 243.93767 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