CID 136169655

Chembl477807

Structural Information

Molecular Formula
C21H20F3N5O3S
SMILES
C1COCCN1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=C2O)N=NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C21H20F3N5O3S/c22-21(23,24)32-15-6-7-17-16(12-15)18(19(30)29(17)13-28-8-10-31-11-9-28)26-27-20(33)25-14-4-2-1-3-5-14/h1-7,12,30H,8-11,13H2,(H,25,33)
InChIKey
RPFLLXLJTXDAMF-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.1239 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.13118 206.9
[M+Na]+ 502.11312 213.4
[M-H]- 478.11662 212.8
[M+NH4]+ 497.15772 213.5
[M+K]+ 518.08706 208.5
[M+H-H2O]+ 462.12116 194.4
[M+HCOO]- 524.12210 219.4
[M+CH3COO]- 538.13775 239.8
[M+Na-2H]- 500.09857 209.2
[M]+ 479.12335 206.5
[M]- 479.12445 206.5
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.