CID 136169680

Chembl522433

Structural Information

Molecular Formula
C14H15F3N4O2S
SMILES
CCCCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O
InChI
InChI=1S/C14H15F3N4O2S/c1-2-3-6-18-13(24)21-20-11-9-7-8(23-14(15,16)17)4-5-10(9)19-12(11)22/h4-5,7,19,22H,2-3,6H2,1H3,(H,18,24)
InChIKey
HKIUVHIERKFXOY-UHFFFAOYSA-N
Compound name
1-butyl-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

360.0868 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09408 176.0
[M+Na]+ 383.07602 184.4
[M-H]- 359.07952 175.8
[M+NH4]+ 378.12062 190.4
[M+K]+ 399.04996 179.1
[M+H-H2O]+ 343.08406 166.3
[M+HCOO]- 405.08500 192.4
[M+CH3COO]- 419.10065 217.4
[M+Na-2H]- 381.06147 178.7
[M]+ 360.08625 177.2
[M]- 360.08735 177.2
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.