CID 136169638

Chembl515467

Structural Information

Molecular Formula
C18H20F3N5O3S
SMILES
C=CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)CN3CCOCC3)O
InChI
InChI=1S/C18H20F3N5O3S/c1-2-5-22-17(30)24-23-15-13-10-12(29-18(19,20)21)3-4-14(13)26(16(15)27)11-25-6-8-28-9-7-25/h2-4,10,27H,1,5-9,11H2,(H,22,30)
InChIKey
AMFLTHMXGPBBRL-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.1239 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13118 199.7
[M+Na]+ 466.11312 206.4
[M-H]- 442.11662 202.4
[M+NH4]+ 461.15772 208.2
[M+K]+ 482.08706 201.8
[M+H-H2O]+ 426.12116 188.3
[M+HCOO]- 488.12210 211.9
[M+CH3COO]- 502.13775 234.3
[M+Na-2H]- 464.09857 200.8
[M]+ 443.12335 199.8
[M]- 443.12445 199.8
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.