CID 16789245

5,7-difluoro-1h-indole-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
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

No literature data available for this compound.

Patent stripe

patents stripe