CID 136169681

Chembl501544

Structural Information

Molecular Formula
C16H17F3N4O2S
SMILES
C1CCC(CC1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O
InChI
InChI=1S/C16H17F3N4O2S/c17-16(18,19)25-10-6-7-12-11(8-10)13(14(24)21-12)22-23-15(26)20-9-4-2-1-3-5-9/h6-9,21,24H,1-5H2,(H,20,26)
InChIKey
ZWKMHRKYXWTFNR-UHFFFAOYSA-N
Compound name
1-cyclohexyl-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

386.10242 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10970 180.9
[M+Na]+ 409.09164 187.0
[M-H]- 385.09514 182.9
[M+NH4]+ 404.13624 193.6
[M+K]+ 425.06558 181.4
[M+H-H2O]+ 369.09968 170.7
[M+HCOO]- 431.10062 194.1
[M+CH3COO]- 445.11627 220.4
[M+Na-2H]- 407.07709 182.8
[M]+ 386.10187 176.7
[M]- 386.10297 176.7
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.