CID 136169650

Chembl479065

Structural Information

Molecular Formula
C17H19F3N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NC3CCCCC3
InChI
InChI=1S/C17H19F3N4O2S/c1-24-13-8-7-11(26-17(18,19)20)9-12(13)14(15(24)25)22-23-16(27)21-10-5-3-2-4-6-10/h7-10,25H,2-6H2,1H3,(H,21,27)
InChIKey
DKFXNIHVWRLGCJ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-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

400.11807 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12535 187.3
[M+Na]+ 423.10729 194.2
[M-H]- 399.11079 190.9
[M+NH4]+ 418.15189 200.4
[M+K]+ 439.08123 189.2
[M+H-H2O]+ 383.11533 176.8
[M+HCOO]- 445.11627 201.5
[M+CH3COO]- 459.13192 226.9
[M+Na-2H]- 421.09274 188.3
[M]+ 400.11752 185.5
[M]- 400.11862 185.5
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.