CID 5776548

Acetophenone thiosemicarbazone

Structural Information

Molecular Formula

C₉H₁₁N₃S

SMILES

C/C(=N\NC(=S)N)/C1=CC=CC=C1

InChI

InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+

InChIKey

JMULZUQMMLAALR-YRNVUSSQSA-N

Compound name

[(E)-1-phenylethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 120
Patents: 193.06737 Da
Monoisotopic Mass: 1.4
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]+	194.07465	141.3
[M+Na]+	216.05659	146.9
[M-H]-	192.06009	145.7
[M+NH4]+	211.10119	160.5
[M+K]+	232.03053	143.8
[M+H-H2O]+	176.06463	134.2
[M+HCOO]-	238.06557	162.4
[M+CH3COO]-	252.08122	190.4
[M+Na-2H]-	214.04204	144.4
[M]+	193.06682	139.0
[M]-	193.06792	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe