CID 53393386

4-bromo-3-formylbenzoic acid

Structural Information

Molecular Formula
C8H5BrO3
SMILES
C1=CC(=C(C=C1C(=O)O)C=O)Br
InChI
InChI=1S/C8H5BrO3/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-4H,(H,11,12)
InChIKey
BCCWNHVSVOSFOT-UHFFFAOYSA-N
Compound name
4-bromo-3-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]+ 228.94949 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

No literature data available for this compound.

Patent stripe

patents stripe