CID 3005059

Nsc668499

Structural Information

Molecular Formula

C₁₅H₁₁ClN₄OS

SMILES

C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H11ClN4OS/c16-9-5-7-10(8-6-9)17-15(22)20-19-13-11-3-1-2-4-12(11)18-14(13)21/h1-8,18,21H,(H,17,22)

InChIKey

IDSHYPMNWDCYON-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 330.0342 Da
Monoisotopic Mass: 4.6
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]+	331.04148	171.9
[M+Na]+	353.02342	182.2
[M-H]-	329.02692	179.4
[M+NH4]+	348.06802	188.4
[M+K]+	368.99736	174.8
[M+H-H2O]+	313.03146	165.0
[M+HCOO]-	375.03240	189.7
[M+CH3COO]-	389.04805	183.7
[M+Na-2H]-	351.00887	176.6
[M]+	330.03365	176.0
[M]-	330.03475	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe