CID 6864754

2-chlorobenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula

C₈H₈ClN₃S

SMILES

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

InChI

InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+

InChIKey

ZGPJVXICCFYSRT-VZUCSPMQSA-N

Compound name

[(E)-(2-chlorophenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 16
Patents: 213.01274 Da
Monoisotopic Mass: 1.8
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]+	214.02002	143.9
[M+Na]+	236.00196	154.6
[M+NH4]+	231.04656	152.7
[M+K]+	251.97590	145.9
[M-H]-	212.00546	147.8
[M+Na-2H]-	233.98741	150.5
[M]+	213.01219	147.0
[M]-	213.01329	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe