CID 136169626

Chembl478885

Structural Information

Molecular Formula
C12H11F3N4O2S
SMILES
CNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)OC(F)(F)F)C)O
InChI
InChI=1S/C12H11F3N4O2S/c1-16-11(22)18-17-9-7-5-6(21-12(13,14)15)3-4-8(7)19(2)10(9)20/h3-5,20H,1-2H3,(H,16,22)
InChIKey
SMXIUXBDCDJXHP-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.05548 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06276 168.5
[M+Na]+ 355.04470 179.2
[M-H]- 331.04820 170.5
[M+NH4]+ 350.08930 185.1
[M+K]+ 371.01864 175.1
[M+H-H2O]+ 315.05274 159.1
[M+HCOO]- 377.05368 187.0
[M+CH3COO]- 391.06933 215.1
[M+Na-2H]- 353.03015 171.7
[M]+ 332.05493 171.3
[M]- 332.05603 171.3
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.