CID 63021949

3-amino-4-bromo-5-fluorobenzoic acid

Structural Information

Molecular Formula
C7H5BrFNO2
SMILES
C1=C(C=C(C(=C1N)Br)F)C(=O)O
InChI
InChI=1S/C7H5BrFNO2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,10H2,(H,11,12)
InChIKey
CAAGHVSEXRKKDN-UHFFFAOYSA-N
Compound name
3-amino-4-bromo-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.94878 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.956056 138.7
[M+Na]+ 255.937998 151.0
[M-H]- 231.941504 142.7
[M+NH4]+ 250.982603 159.2
[M+K]+ 271.911938 139.3
[M+H-H2O]+ 215.946040 137.7
[M+HCOO]- 277.946981 158.6
[M+CH3COO]- 291.962631 187.4
[M+Na-2H]- 253.923446 143.4
[M]+ 232.94823142 154.1
[M]- 232.94932858 154.1
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