CID 24728876

4,5-difluoro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H5F2NO2
SMILES
C1=CC(=C(C2=C1NC(=C2)C(=O)O)F)F
InChI
InChI=1S/C9H5F2NO2/c10-5-1-2-6-4(8(5)11)3-7(12-6)9(13)14/h1-3,12H,(H,13,14)
InChIKey
VPFXCRBXBVXTFK-UHFFFAOYSA-N
Compound name
4,5-difluoro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

197.02884 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03612 134.0
[M+Na]+ 220.01806 145.8
[M-H]- 196.02156 133.4
[M+NH4]+ 215.06266 154.1
[M+K]+ 235.99200 141.2
[M+H-H2O]+ 180.02610 127.2
[M+HCOO]- 242.02704 153.9
[M+CH3COO]- 256.04269 178.9
[M+Na-2H]- 218.00351 138.6
[M]+ 197.02829 132.3
[M]- 197.02939 132.3
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