CID 3033681

P-chlorophenyl dithiobiuret

Structural Information

Molecular Formula

C₈H₈ClN₃S₂

SMILES

C1=CC(=CC=C1NC(=S)NC(=S)N)Cl

InChI

InChI=1S/C8H8ClN3S2/c9-5-1-3-6(4-2-5)11-8(14)12-7(10)13/h1-4H,(H4,10,11,12,13,14)

InChIKey

NFYDCZKCLREVBB-UHFFFAOYSA-N

Compound name

1-carbamothioyl-3-(4-chlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.98482 Da
Monoisotopic Mass: 2.3
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]+	245.99210	147.9
[M+Na]+	267.97404	154.6
[M-H]-	243.97754	150.6
[M+NH4]+	263.01864	165.4
[M+K]+	283.94798	147.4
[M+H-H2O]+	227.98208	142.5
[M+HCOO]-	289.98302	157.1
[M+CH3COO]-	303.99867	193.8
[M+Na-2H]-	265.95949	148.4
[M]+	244.98427	146.2
[M]-	244.98537	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe