CID 136169689

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

Structural Information

Molecular Formula
C16H10BrF3N4O2S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O)Br
InChI
InChI=1S/C16H10BrF3N4O2S/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
MHCDMSJWTALAIC-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-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

457.966 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.97328 186.2
[M+Na]+ 480.95522 198.5
[M-H]- 456.95872 192.1
[M+NH4]+ 475.99982 200.3
[M+K]+ 496.92916 183.9
[M+H-H2O]+ 440.96326 181.6
[M+HCOO]- 502.96420 201.3
[M+CH3COO]- 516.97985 227.7
[M+Na-2H]- 478.94067 191.0
[M]+ 457.96545 204.6
[M]- 457.96655 204.6
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.