CID 136169649

Chembl478862

Structural Information

Molecular Formula
C15H17F3N4O2S
SMILES
CCCCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)C)O
InChI
InChI=1S/C15H17F3N4O2S/c1-3-4-7-19-14(25)21-20-12-10-8-9(24-15(16,17)18)5-6-11(10)22(2)13(12)23/h5-6,8,23H,3-4,7H2,1-2H3,(H,19,25)
InChIKey
GLSAUCRQHZEIPH-UHFFFAOYSA-N
Compound name
1-butyl-3-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.10242 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10970 181.9
[M+Na]+ 397.09164 191.2
[M-H]- 373.09514 183.3
[M+NH4]+ 392.13624 196.7
[M+K]+ 413.06558 186.4
[M+H-H2O]+ 357.09968 171.9
[M+HCOO]- 419.10062 199.4
[M+CH3COO]- 433.11627 224.0
[M+Na-2H]- 395.07709 183.7
[M]+ 374.10187 185.6
[M]- 374.10297 185.6
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.