CID 44754921

4,5,6-trifluoro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H4F3NO2
SMILES
C1=C2C(=C(C(=C1F)F)F)C=C(N2)C(=O)O
InChI
InChI=1S/C9H4F3NO2/c10-4-2-5-3(7(11)8(4)12)1-6(13-5)9(14)15/h1-2,13H,(H,14,15)
InChIKey
HPKJHKKYUIXQRR-UHFFFAOYSA-N
Compound name
4,5,6-trifluoro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

215.01941 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.02669 136.3
[M+Na]+ 238.00863 149.0
[M-H]- 214.01213 134.6
[M+NH4]+ 233.05323 155.8
[M+K]+ 253.98257 143.9
[M+H-H2O]+ 198.01667 128.7
[M+HCOO]- 260.01761 155.1
[M+CH3COO]- 274.03326 183.0
[M+Na-2H]- 235.99408 139.5
[M]+ 215.01886 133.8
[M]- 215.01996 133.8
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