CID 71393049

Coceth-25 [inci]

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂S₂

SMILES

CCCCNC(=S)NS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H16N2O2S2/c1-2-3-9-12-11(16)13-17(14,15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,16)

InChIKey

CACRJRYKCFEMMQ-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-3-butylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 272.0653 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]+	273.07258	159.6
[M+Na]+	295.05452	165.0
[M-H]-	271.05802	162.1
[M+NH4]+	290.09912	175.4
[M+K]+	311.02846	159.4
[M+H-H2O]+	255.06256	152.5
[M+HCOO]-	317.06350	172.4
[M+CH3COO]-	331.07915	196.9
[M+Na-2H]-	293.03997	162.1
[M]+	272.06475	160.6
[M]-	272.06585	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe