CID 479457

Octylsulfonylurea

Structural Information

Molecular Formula

C₉H₂₀N₂O₃S

SMILES

CCCCCCCCS(=O)(=O)NC(=O)N

InChI

InChI=1S/C9H20N2O3S/c1-2-3-4-5-6-7-8-15(13,14)11-9(10)12/h2-8H2,1H3,(H3,10,11,12)

InChIKey

MMALOWWXUNYNBR-UHFFFAOYSA-N

Compound name

octylsulfonylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 236.11946 Da
Monoisotopic Mass: 2.0
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]+	237.12674	153.8
[M+Na]+	259.10868	158.5
[M-H]-	235.11218	152.9
[M+NH4]+	254.15328	170.9
[M+K]+	275.08262	156.1
[M+H-H2O]+	219.11672	147.5
[M+HCOO]-	281.11766	171.0
[M+CH3COO]-	295.13331	193.1
[M+Na-2H]-	257.09413	155.2
[M]+	236.11891	156.3
[M]-	236.12001	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.