CID 17750930

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

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC2=C(C=C1F)C(=CN2)C(=O)O
InChI
InChI=1S/C9H6FNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
InChIKey
SDZBAXLIHRBNOV-UHFFFAOYSA-N
Compound name
5-fluoro-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

179.03825 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe