CID 49769448

Chembl2262683

Structural Information

Molecular Formula
C11H7ClF3NO3
SMILES
CC(=O)N1C2=C(C=C(C=C2)Cl)C(C1=O)(C(F)(F)F)O
InChI
InChI=1S/C11H7ClF3NO3/c1-5(17)16-8-3-2-6(12)4-7(8)10(19,9(16)18)11(13,14)15/h2-4,19H,1H3
InChIKey
KSRNRSAZRAAZNM-UHFFFAOYSA-N
Compound name
1-acetyl-5-chloro-3-hydroxy-3-(trifluoromethyl)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.00665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01393 154.4
[M+Na]+ 315.99587 167.0
[M-H]- 291.99937 153.7
[M+NH4]+ 311.04047 174.3
[M+K]+ 331.96981 161.7
[M+H-H2O]+ 276.00391 148.6
[M+HCOO]- 338.00485 165.5
[M+CH3COO]- 352.02050 195.7
[M+Na-2H]- 313.98132 157.3
[M]+ 293.00610 154.0
[M]- 293.00720 154.0
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

No patent data available for this compound.