CID 136169677

Chembl490807

Structural Information

Molecular Formula
C11H9F3N4O2S
SMILES
CNC(=S)N=NC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)O
InChI
InChI=1S/C11H9F3N4O2S/c1-15-10(21)18-17-8-6-4-5(20-11(12,13)14)2-3-7(6)16-9(8)19/h2-4,16,19H,1H3,(H,15,21)
InChIKey
VPMYYYAONGSHHS-UHFFFAOYSA-N
Compound name
1-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.03983 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04711 162.8
[M+Na]+ 341.02905 172.6
[M-H]- 317.03255 163.2
[M+NH4]+ 336.07365 178.9
[M+K]+ 357.00299 167.9
[M+H-H2O]+ 301.03709 153.6
[M+HCOO]- 363.03803 180.3
[M+CH3COO]- 377.05368 208.5
[M+Na-2H]- 339.01450 166.9
[M]+ 318.03928 163.0
[M]- 318.04038 163.0
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.