CID 136169682

Chembl489789

Structural Information

Molecular Formula
C17H13F3N4O2S
SMILES
C1=CC=C(C=C1)CNC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O
InChI
InChI=1S/C17H13F3N4O2S/c18-17(19,20)26-11-6-7-13-12(8-11)14(15(25)22-13)23-24-16(27)21-9-10-4-2-1-3-5-10/h1-8,22,25H,9H2,(H,21,27)
InChIKey
FMLSEJZRAGKFBC-UHFFFAOYSA-N
Compound name
1-benzyl-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

394.07114 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07842 183.7
[M+Na]+ 417.06036 192.5
[M-H]- 393.06386 186.9
[M+NH4]+ 412.10496 196.4
[M+K]+ 433.03430 185.9
[M+H-H2O]+ 377.06840 173.2
[M+HCOO]- 439.06934 200.9
[M+CH3COO]- 453.08499 222.2
[M+Na-2H]- 415.04581 187.7
[M]+ 394.07059 184.0
[M]- 394.07169 184.0
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.