CID 3318123

6-bromo-4-fluoro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H5BrFNO2
SMILES
C1=C(C=C(C2=C1NC(=C2)C(=O)O)F)Br
InChI
InChI=1S/C9H5BrFNO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
InChIKey
XNKKISMQGBBMKM-UHFFFAOYSA-N
Compound name
6-bromo-4-fluoro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

256.94876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.956036 145.6
[M+Na]+ 279.937978 159.9
[M-H]- 255.941484 149.0
[M+NH4]+ 274.982583 166.8
[M+K]+ 295.911918 147.4
[M+H-H2O]+ 239.946020 145.5
[M+HCOO]- 301.946961 164.2
[M+CH3COO]- 315.962611 186.5
[M+Na-2H]- 277.923426 151.3
[M]+ 256.94821142 163.5
[M]- 256.94930858 163.5
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