CID 136169671

Chembl444139

Structural Information

Molecular Formula
C17H13F3N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C17H13F3N4O2S/c1-24-13-8-7-11(26-17(18,19)20)9-12(13)14(15(24)25)22-23-16(27)21-10-5-3-2-4-6-10/h2-9,25H,1H3,(H,21,27)
InChIKey
YBLUPEJCNXWRNV-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.07114 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.07842 185.9
[M+Na]+ 417.06036 195.9
[M-H]- 393.06386 190.9
[M+NH4]+ 412.10496 199.5
[M+K]+ 433.03430 190.2
[M+H-H2O]+ 377.06840 175.2
[M+HCOO]- 439.06934 204.4
[M+CH3COO]- 453.08499 225.7
[M+Na-2H]- 415.04581 189.3
[M]+ 394.07059 188.3
[M]- 394.07169 188.3
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.