CID 58474

101491-88-7

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

CC(C)C1=CC(=CC=C1)OC(=O)N(C)S

InChI

InChI=1S/C11H15NO2S/c1-8(2)9-5-4-6-10(7-9)14-11(13)12(3)15/h4-8,15H,1-3H3

InChIKey

QPJGONVSRFMVHE-UHFFFAOYSA-N

Compound name

(3-propan-2-ylphenyl) N-methyl-N-sulfanylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.08235 Da
Monoisotopic Mass: 3.3
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]+	226.08963	149.6
[M+Na]+	248.07157	156.2
[M-H]-	224.07507	154.9
[M+NH4]+	243.11617	168.9
[M+K]+	264.04551	155.5
[M+H-H2O]+	208.07961	143.0
[M+HCOO]-	270.08055	168.2
[M+CH3COO]-	284.09620	194.1
[M+Na-2H]-	246.05702	150.3
[M]+	225.08180	154.1
[M]-	225.08290	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe