CID 136169684

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

Structural Information

Molecular Formula
C16H10F4N4O2S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O)F
InChI
InChI=1S/C16H10F4N4O2S/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
DDWYQZQUSYYHME-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-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

398.04605 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05333 182.4
[M+Na]+ 421.03527 192.4
[M-H]- 397.03877 184.7
[M+NH4]+ 416.07987 195.0
[M+K]+ 437.00921 185.7
[M+H-H2O]+ 381.04331 171.3
[M+HCOO]- 443.04425 198.7
[M+CH3COO]- 457.05990 223.3
[M+Na-2H]- 419.02072 185.6
[M]+ 398.04550 181.6
[M]- 398.04660 181.6
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.