CID 2735653

Tert-butyl n-(2-carbamothioylethyl)carbamate

Structural Information

Molecular Formula

C₈H₁₆N₂O₂S

SMILES

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

InChI

InChI=1S/C8H16N2O2S/c1-8(2,3)12-7(11)10-5-4-6(9)13/h4-5H2,1-3H3,(H2,9,13)(H,10,11)

InChIKey

OBDMXQCRRWGEQM-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-amino-3-sulfanylidenepropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 204.09325 Da
Monoisotopic Mass: 0.4
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]+	205.100526	147.6
[M+Na]+	227.082468	152.6
[M-H]-	203.085974	147.2
[M+NH4]+	222.127073	166.2
[M+K]+	243.056408	151.1
[M+H-H2O]+	187.090510	141.9
[M+HCOO]-	249.091451	163.7
[M+CH3COO]-	263.107101	188.2
[M+Na-2H]-	225.067916	148.2
[M]+	204.09270142	148.3
[M]-	204.09379858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe