CID 136169678

Chembl522453

Structural Information

Molecular Formula
C12H11F3N4O2S
SMILES
CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O
InChI
InChI=1S/C12H11F3N4O2S/c1-2-16-11(22)19-18-9-7-5-6(21-12(13,14)15)3-4-8(7)17-10(9)20/h3-5,17,20H,2H2,1H3,(H,16,22)
InChIKey
KHYMNAGUAXWUFH-UHFFFAOYSA-N
Compound name
1-ethyl-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

332.05548 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06276 167.2
[M+Na]+ 355.04470 176.6
[M-H]- 331.04820 167.4
[M+NH4]+ 350.08930 182.8
[M+K]+ 371.01864 171.7
[M+H-H2O]+ 315.05274 157.9
[M+HCOO]- 377.05368 184.3
[M+CH3COO]- 391.06933 211.5
[M+Na-2H]- 353.03015 170.8
[M]+ 332.05493 167.8
[M]- 332.05603 167.8
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.