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

1
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

patents stripe