CID 4307444

6-fluoroindole-2-carboxylic acid

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC2=C(C=C1F)NC(=C2)C(=O)O
InChI
InChI=1S/C9H6FNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
InChIKey
LRTIKMXIKAOCDM-UHFFFAOYSA-N
Compound name
6-fluoro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

149
Patents

179.03825 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04553 131.9
[M+Na]+ 202.02747 142.7
[M-H]- 178.03097 132.3
[M+NH4]+ 197.07207 152.5
[M+K]+ 218.00141 138.5
[M+H-H2O]+ 162.03551 125.7
[M+HCOO]- 224.03645 152.9
[M+CH3COO]- 238.05210 175.0
[M+Na-2H]- 200.01292 137.7
[M]+ 179.03770 130.9
[M]- 179.03880 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