CID 3032513

Phenyldithiobiuret

Structural Information

Molecular Formula

C₈H₉N₃S₂

SMILES

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

InChI

InChI=1S/C8H9N3S2/c9-7(12)11-8(13)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)

InChIKey

GMUKQAHDARHRTC-UHFFFAOYSA-N

Compound name

1-carbamothioyl-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 211.02379 Da
Monoisotopic Mass: 1.3
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]+	212.03107	141.7
[M+Na]+	234.01301	147.3
[M-H]-	210.01651	144.1
[M+NH4]+	229.05761	159.4
[M+K]+	249.98695	141.6
[M+H-H2O]+	194.02105	134.8
[M+HCOO]-	256.02199	155.4
[M+CH3COO]-	270.03764	189.0
[M+Na-2H]-	231.99846	143.3
[M]+	211.02324	137.8
[M]-	211.02434	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe