CID 28806315

4-fluoro-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC2=C(C(=C1)F)C(=CN2)C(=O)O
InChI
InChI=1S/C9H6FNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
RDCCTSJRSSJAFO-UHFFFAOYSA-N
Compound name
4-fluoro-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

179.03825 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.045526 131.9
[M+Na]+ 202.027468 142.7
[M-H]- 178.030974 132.3
[M+NH4]+ 197.072073 152.5
[M+K]+ 218.001408 138.5
[M+H-H2O]+ 162.035510 125.7
[M+HCOO]- 224.036451 152.9
[M+CH3COO]- 238.052101 175.0
[M+Na-2H]- 200.012916 137.7
[M]+ 179.03770142 130.9
[M]- 179.03879858 130.9
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