CID 136169635

Chembl506453

Structural Information

Molecular Formula
C13H13F3N4O2S
SMILES
CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)C)O
InChI
InChI=1S/C13H13F3N4O2S/c1-3-17-12(23)19-18-10-8-6-7(22-13(14,15)16)4-5-9(8)20(2)11(10)21/h4-6,21H,3H2,1-2H3,(H,17,23)
InChIKey
IOUDHIQAWXTQIL-UHFFFAOYSA-N
Compound name
1-ethyl-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

346.07114 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07842 173.0
[M+Na]+ 369.06036 183.2
[M-H]- 345.06386 174.8
[M+NH4]+ 364.10496 189.0
[M+K]+ 385.03430 178.9
[M+H-H2O]+ 329.06840 163.4
[M+HCOO]- 391.06934 191.2
[M+CH3COO]- 405.08499 218.1
[M+Na-2H]- 367.04581 175.7
[M]+ 346.07059 176.1
[M]- 346.07169 176.1
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.