CID 5354378

P-chlorobenzaldehyde 3-thiosemicarbazone

Structural Information

Molecular Formula

C₈H₈ClN₃S

SMILES

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

InChI

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

InChIKey

FABQYDLGFZXBIK-WZUFQYTHSA-N

Compound name

[(Z)-(4-chlorophenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 213.01274 Da
Monoisotopic Mass: 2.5
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	143.4
[M+Na]+	236.00196	151.2
[M-H]-	212.00546	148.1
[M+NH4]+	231.04656	163.0
[M+K]+	251.97590	146.0
[M+H-H2O]+	196.01000	137.7
[M+HCOO]-	258.01094	161.3
[M+CH3COO]-	272.02659	191.4
[M+Na-2H]-	233.98741	146.9
[M]+	213.01219	143.7
[M]-	213.01329	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe