CID 136169651

Chembl479066

Structural Information

Molecular Formula
C18H15F3N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NCC3=CC=CC=C3
InChI
InChI=1S/C18H15F3N4O2S/c1-25-14-8-7-12(27-18(19,20)21)9-13(14)15(16(25)26)23-24-17(28)22-10-11-5-3-2-4-6-11/h2-9,26H,10H2,1H3,(H,22,28)
InChIKey
SVIWPFVYZFOIKQ-UHFFFAOYSA-N
Compound name
1-benzyl-3-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.0868 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09408 190.3
[M+Na]+ 431.07602 199.8
[M-H]- 407.07952 195.0
[M+NH4]+ 426.12062 203.3
[M+K]+ 447.04996 193.9
[M+H-H2O]+ 391.08406 179.4
[M+HCOO]- 453.08500 208.4
[M+CH3COO]- 467.10065 228.7
[M+Na-2H]- 429.06147 193.3
[M]+ 408.08625 193.0
[M]- 408.08735 193.0
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.