CID 136169652

Chembl477597

Structural Information

Molecular Formula
C17H12F4N4O2S
SMILES
CN1C2=C(C=C(C=C2)OC(F)(F)F)C(=C1O)N=NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C17H12F4N4O2S/c1-25-13-7-6-11(27-17(19,20)21)8-12(13)14(15(25)26)23-24-16(28)22-10-4-2-9(18)3-5-10/h2-8,26H,1H3,(H,22,28)
InChIKey
OBMWCCCFKHDBMF-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-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

412.0617 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06898 188.9
[M+Na]+ 435.05092 199.7
[M-H]- 411.05442 192.8
[M+NH4]+ 430.09552 201.9
[M+K]+ 451.02486 193.6
[M+H-H2O]+ 395.05896 177.4
[M+HCOO]- 457.05990 206.2
[M+CH3COO]- 471.07555 229.7
[M+Na-2H]- 433.03637 191.1
[M]+ 412.06115 190.6
[M]- 412.06225 190.6
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.