CID 136116850

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

Structural Information

Molecular Formula
C17H13F3N4O2S
SMILES
CC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O
InChI
InChI=1S/C17H13F3N4O2S/c1-9-2-4-10(5-3-9)21-16(27)24-23-14-12-8-11(26-17(18,19)20)6-7-13(12)22-15(14)25/h2-8,22,25H,1H3,(H,21,27)
InChIKey
YYCZYEZQGYTALE-UHFFFAOYSA-N
Compound name
1-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

394.07114 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07842 185.0
[M+Na]+ 417.06036 194.5
[M-H]- 393.06386 188.5
[M+NH4]+ 412.10496 197.8
[M+K]+ 433.03430 188.0
[M+H-H2O]+ 377.06840 174.6
[M+HCOO]- 439.06934 201.9
[M+CH3COO]- 453.08499 223.5
[M+Na-2H]- 415.04581 188.2
[M]+ 394.07059 185.6
[M]- 394.07169 185.6
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

patents stripe