CID 726366

24539-87-5

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂S₂

SMILES

C1=CC=C(C=C1)NC(=S)NS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H12N2O2S2/c16-19(17,12-9-5-2-6-10-12)15-13(18)14-11-7-3-1-4-8-11/h1-10H,(H2,14,15,18)

InChIKey

DQZVRFYALJGUCL-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 292.03403 Da
Monoisotopic Mass: 3.6
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]+	293.04131	162.9
[M+Na]+	315.02325	169.3
[M-H]-	291.02675	168.8
[M+NH4]+	310.06785	177.7
[M+K]+	330.99719	162.8
[M+H-H2O]+	275.03129	155.4
[M+HCOO]-	337.03223	177.0
[M+CH3COO]-	351.04788	198.7
[M+Na-2H]-	313.00870	167.6
[M]+	292.03348	162.4
[M]-	292.03458	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe