CID 18986251

169674-35-5

Structural Information

Molecular Formula
C9H5F2NO2
SMILES
C1=C2C=C(NC2=CC(=C1F)F)C(=O)O
InChI
InChI=1S/C9H5F2NO2/c10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11/h1-3,12H,(H,13,14)
InChIKey
XBVUJSXNSDFADV-UHFFFAOYSA-N
Compound name
5,6-difluoro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

197.02884 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.036116 134.0
[M+Na]+ 220.018058 145.8
[M-H]- 196.021564 133.4
[M+NH4]+ 215.062663 154.1
[M+K]+ 235.991998 141.2
[M+H-H2O]+ 180.026100 127.2
[M+HCOO]- 242.027041 153.9
[M+CH3COO]- 256.042691 178.9
[M+Na-2H]- 218.003506 138.6
[M]+ 197.02829142 132.3
[M]- 197.02938858 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

literature stripe

Patent stripe

patents stripe