CID 2818402

35889-70-4

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

CC1=CC=C(C=C1)NC2CCS(=O)(=O)C2

InChI

InChI=1S/C11H15NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-5,11-12H,6-8H2,1H3

InChIKey

OYIYNRJSSMVTOA-UHFFFAOYSA-N

Compound name

N-(4-methylphenyl)-1,1-dioxothiolan-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 225.08235 Da
Monoisotopic Mass: 1.8
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]+	226.089626	146.7
[M+Na]+	248.071568	155.2
[M-H]-	224.075074	153.9
[M+NH4]+	243.116173	169.1
[M+K]+	264.045508	151.7
[M+H-H2O]+	208.079610	141.3
[M+HCOO]-	270.080551	166.6
[M+CH3COO]-	284.096201	186.5
[M+Na-2H]-	246.057016	149.5
[M]+	225.08180142	147.0
[M]-	225.08289858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe