CID 4621731

13153-02-1

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂S₂

SMILES

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

InChI

InChI=1S/C13H13N3O2S2/c17-20(18,12-9-5-2-6-10-12)16-15-13(19)14-11-7-3-1-4-8-11/h1-10,16H,(H2,14,15,19)

InChIKey

DCXSHBZROVDSAO-UHFFFAOYSA-N

Compound name

1-(benzenesulfonamido)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 307.04492 Da
Monoisotopic Mass: 2.4
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]+	308.05220	165.1
[M+Na]+	330.03414	170.5
[M-H]-	306.03764	170.6
[M+NH4]+	325.07874	178.8
[M+K]+	346.00808	163.8
[M+H-H2O]+	290.04218	157.1
[M+HCOO]-	352.04312	180.0
[M+CH3COO]-	366.05877	203.8
[M+Na-2H]-	328.01959	170.8
[M]+	307.04437	163.8
[M]-	307.04547	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe