CID 118010157

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

Structural Information

Molecular Formula
C7H4BrClFNO2
SMILES
C1=C(C(=C(C(=C1Cl)Br)F)N)C(=O)O
InChI
InChI=1S/C7H4BrClFNO2/c8-4-3(9)1-2(7(12)13)6(11)5(4)10/h1H,11H2,(H,12,13)
InChIKey
HDKYIPMDJJVHHA-UHFFFAOYSA-N
Compound name
2-amino-4-bromo-5-chloro-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

356
Patents

266.9098 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.917076 142.5
[M+Na]+ 289.899018 156.7
[M-H]- 265.902524 146.8
[M+NH4]+ 284.943623 162.9
[M+K]+ 305.872958 143.0
[M+H-H2O]+ 249.907060 142.7
[M+HCOO]- 311.908001 158.2
[M+CH3COO]- 325.923651 192.2
[M+Na-2H]- 287.884466 146.5
[M]+ 266.90925142 160.3
[M]- 266.91034858 160.3
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