CID 136169685

5-trifluoromethoxy-1h-indole-2,3-dione 3-[n-(4-chlorophenyl)thiosemicarbazone]

Structural Information

Molecular Formula
C16H10ClF3N4O2S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O)Cl
InChI
InChI=1S/C16H10ClF3N4O2S/c17-8-1-3-9(4-2-8)21-15(27)24-23-13-11-7-10(26-16(18,19)20)5-6-12(11)22-14(13)25/h1-7,22,25H,(H,21,27)
InChIKey
KUIQXLKEKBKLCE-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.0165 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.02378 186.7
[M+Na]+ 437.00572 197.4
[M-H]- 413.00922 190.4
[M+NH4]+ 432.05032 199.8
[M+K]+ 452.97966 189.7
[M+H-H2O]+ 397.01376 177.4
[M+HCOO]- 459.01470 199.6
[M+CH3COO]- 473.03035 224.0
[M+Na-2H]- 434.99117 190.1
[M]+ 414.01595 189.4
[M]- 414.01705 189.4
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.