CID 604575

391-12-8

Structural Information

Molecular Formula
C9H4F3NO2
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
InChI
InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
InChIKey
MXLDJTXXAYVWDF-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-1H-indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

304
Patents

215.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.02669 138.9
[M+Na]+ 238.00863 150.1
[M-H]- 214.01213 137.8
[M+NH4]+ 233.05323 158.8
[M+K]+ 253.98257 145.7
[M+H-H2O]+ 198.01667 131.5
[M+HCOO]- 260.01761 155.9
[M+CH3COO]- 274.03326 182.8
[M+Na-2H]- 235.99408 143.4
[M]+ 215.01886 134.2
[M]- 215.01996 134.2
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