CID 20440023

93472-93-6

Structural Information

Molecular Formula

C₈H₁₇NO₂S

SMILES

CC(C)(C)OC(=O)NCCCS

InChI

InChI=1S/C8H17NO2S/c1-8(2,3)11-7(10)9-5-4-6-12/h12H,4-6H2,1-3H3,(H,9,10)

InChIKey

OXGRGZGYRXZHIJ-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-sulfanylpropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 191.098 Da
Monoisotopic Mass: 1.6
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]+	192.10528	144.5
[M+Na]+	214.08722	150.5
[M-H]-	190.09072	144.8
[M+NH4]+	209.13182	164.6
[M+K]+	230.06116	149.7
[M+H-H2O]+	174.09526	139.3
[M+HCOO]-	236.09620	161.3
[M+CH3COO]-	250.11185	184.0
[M+Na-2H]-	212.07267	146.9
[M]+	191.09745	148.5
[M]-	191.09855	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe