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

52
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 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

No literature data available for this compound.

Patent stripe

patents stripe