CID 4341088

1,1-dipropyl-3-(p-tolylsulfonyl)urea

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₃S

SMILES

CCCN(CCC)C(=O)NS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C14H22N2O3S/c1-4-10-16(11-5-2)14(17)15-20(18,19)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)

InChIKey

ZHJMDLKMSUTJQX-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfonyl-1,1-dipropylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.1351 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]+	299.142376	169.3
[M+Na]+	321.124318	174.5
[M-H]-	297.127824	173.9
[M+NH4]+	316.168923	185.1
[M+K]+	337.098258	172.2
[M+H-H2O]+	281.132360	161.9
[M+HCOO]-	343.133301	187.9
[M+CH3COO]-	357.148951	208.0
[M+Na-2H]-	319.109766	171.1
[M]+	298.13455142	174.1
[M]-	298.13564858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe