CID 136169639

Chembl478435

Structural Information

Molecular Formula
C19H24F3N5O3S
SMILES
CCCCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)CN3CCOCC3)O
InChI
InChI=1S/C19H24F3N5O3S/c1-2-3-6-23-18(31)25-24-16-14-11-13(30-19(20,21)22)4-5-15(14)27(17(16)28)12-26-7-9-29-10-8-26/h4-5,11,28H,2-3,6-10,12H2,1H3,(H,23,31)
InChIKey
MVVNOALEUASENF-UHFFFAOYSA-N
Compound name
1-butyl-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

459.15518 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16246 204.3
[M+Na]+ 482.14440 210.2
[M-H]- 458.14790 206.9
[M+NH4]+ 477.18900 212.3
[M+K]+ 498.11834 206.1
[M+H-H2O]+ 442.15244 192.7
[M+HCOO]- 504.15338 216.0
[M+CH3COO]- 518.16903 237.9
[M+Na-2H]- 480.12985 205.1
[M]+ 459.15463 205.5
[M]- 459.15573 205.5
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.