CID 726363

6361-95-1

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=S)NC2=CC=CC=C2

InChI

InChI=1S/C14H14N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-14(19)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,19)

InChIKey

YRWXBKFHKPTRKR-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 27
Patents: 306.04968 Da
Monoisotopic Mass: 3.7
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]+	307.05696	165.9
[M+Na]+	329.03890	176.5
[M+NH4]+	324.08350	173.6
[M+K]+	345.01284	166.9
[M-H]-	305.04240	170.0
[M+Na-2H]-	327.02435	173.7
[M]+	306.04913	169.4
[M]-	306.05023	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe