CID 847415

1-phenyl-3-(p-toluenesulfonyl)urea

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃S

SMILES

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

InChI

InChI=1S/C14H14N2O3S/c1-11-7-9-13(10-8-11)20(18,19)16-14(17)15-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16,17)

InChIKey

BBQLCKFJEDETJU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 749
Patents: 290.0725 Da
Monoisotopic Mass: 3.1
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]+	291.07978	163.9
[M+Na]+	313.06172	175.0
[M+NH4]+	308.10632	170.9
[M+K]+	329.03566	167.6
[M-H]-	289.06522	167.5
[M+Na-2H]-	311.04717	172.0
[M]+	290.07195	166.8
[M]-	290.07305	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe