CID 135993385

Chembl375922

Structural Information

Molecular Formula

C₁₅H₁₁FN₄OS

SMILES

C1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)F)O

InChI

InChI=1S/C15H11FN4OS/c16-9-6-7-12-11(8-9)13(14(21)18-12)19-20-15(22)17-10-4-2-1-3-5-10/h1-8,18,21H,(H,17,22)

InChIKey

OBSUVJLLWFSHAL-UHFFFAOYSA-N

Compound name

1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 314.06375 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.07103	165.9
[M+Na]+	337.05297	175.6
[M-H]-	313.05647	172.1
[M+NH4]+	332.09757	182.1
[M+K]+	353.02691	169.1
[M+H-H2O]+	297.06101	157.3
[M+HCOO]-	359.06195	187.3
[M+CH3COO]-	373.07760	177.7
[M+Na-2H]-	335.03842	170.7
[M]+	314.06320	166.9
[M]-	314.06430	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe