CID 3566700

91908-57-5

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃S

SMILES

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

InChI

InChI=1S/C12H18N2O3S/c1-4-10(3)13-12(15)14-18(16,17)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H2,13,14,15)

InChIKey

VDSCMEDRYAYLSF-UHFFFAOYSA-N

Compound name

1-butan-2-yl-3-(4-methylphenyl)sulfonylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 270.10382 Da
Monoisotopic Mass: 2.2
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]+	271.111096	160.5
[M+Na]+	293.093038	166.2
[M-H]-	269.096544	164.0
[M+NH4]+	288.137643	176.6
[M+K]+	309.066978	163.4
[M+H-H2O]+	253.101080	153.7
[M+HCOO]-	315.102021	178.2
[M+CH3COO]-	329.117671	199.6
[M+Na-2H]-	291.078486	162.8
[M]+	270.10327142	162.6
[M]-	270.10436858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe