CID 136169637

Chembl476755

Structural Information

Molecular Formula
C17H20F3N5O3S
SMILES
CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)CN3CCOCC3)O
InChI
InChI=1S/C17H20F3N5O3S/c1-2-21-16(29)23-22-14-12-9-11(28-17(18,19)20)3-4-13(12)25(15(14)26)10-24-5-7-27-8-6-24/h3-4,9,26H,2,5-8,10H2,1H3,(H,21,29)
InChIKey
WJJWCTOSSSNGLR-UHFFFAOYSA-N
Compound name
1-ethyl-3-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.1239 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13118 195.8
[M+Na]+ 454.11312 202.7
[M-H]- 430.11662 198.8
[M+NH4]+ 449.15772 204.9
[M+K]+ 470.08706 198.9
[M+H-H2O]+ 414.12116 184.6
[M+HCOO]- 476.12210 208.2
[M+CH3COO]- 490.13775 232.0
[M+Na-2H]- 452.09857 197.5
[M]+ 431.12335 196.4
[M]- 431.12445 196.4
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.