CID 9566093

4-chlorobenzaldehyde semicarbazone

Structural Information

Molecular Formula

C₈H₈ClN₃O

SMILES

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

InChI

InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+

InChIKey

RCWJOUWRVQTCSW-VZUCSPMQSA-N

Compound name

[(E)-(4-chlorophenyl)methylideneamino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 7
Patents: 197.03558 Da
Monoisotopic Mass: 2.1
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]+	198.04286	139.6
[M+Na]+	220.02480	150.6
[M+NH4]+	215.06940	147.6
[M+K]+	235.99874	144.4
[M-H]-	196.02830	142.9
[M+Na-2H]-	218.01025	146.5
[M]+	197.03503	142.1
[M]-	197.03613	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe