CID 5365025

Tert-butyl n-(1-carbamothioylethyl)carbamate

Structural Information

Molecular Formula

C₈H₁₆N₂O₂S

SMILES

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

InChI

InChI=1S/C8H16N2O2S/c1-5(6(9)13)10-7(11)12-8(2,3)4/h5H,1-4H3,(H2,9,13)(H,10,11)

InChIKey

WNBYIVHXPVFKHC-UHFFFAOYSA-N

Compound name

tert-butyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 204.09325 Da
Monoisotopic Mass: 0.9
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]+	205.100526	147.6
[M+Na]+	227.082468	152.3
[M-H]-	203.085974	147.3
[M+NH4]+	222.127073	166.2
[M+K]+	243.056408	151.4
[M+H-H2O]+	187.090510	142.0
[M+HCOO]-	249.091451	162.7
[M+CH3COO]-	263.107101	189.1
[M+Na-2H]-	225.067916	147.1
[M]+	204.09270142	147.7
[M]-	204.09379858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe