CID 83410532

6-bromo-3-cyano-2-fluorobenzoic acid

Structural Information

Molecular Formula
C8H3BrFNO2
SMILES
C1=CC(=C(C(=C1C#N)F)C(=O)O)Br
InChI
InChI=1S/C8H3BrFNO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,(H,12,13)
InChIKey
RUHNKQLRGPGTDR-UHFFFAOYSA-N
Compound name
6-bromo-3-cyano-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

242.93312 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.94040 137.6
[M+Na]+ 265.92234 152.2
[M-H]- 241.92584 140.6
[M+NH4]+ 260.96694 156.2
[M+K]+ 281.89628 140.5
[M+H-H2O]+ 225.93038 130.6
[M+HCOO]- 287.93132 156.1
[M+CH3COO]- 301.94697 198.6
[M+Na-2H]- 263.90779 142.7
[M]+ 242.93257 148.6
[M]- 242.93367 148.6
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