CID 137951721

2173998-78-0

Structural Information

Molecular Formula

C₈H₁₆N₂O₃S

SMILES

CC(C)(C)OC(=O)NC1CS(=N)(=O)C1

InChI

InChI=1S/C8H16N2O3S/c1-8(2,3)13-7(11)10-6-4-14(9,12)5-6/h6,9H,4-5H2,1-3H3,(H,10,11)

InChIKey

ZJYNETQAVQTKMF-UHFFFAOYSA-N

Compound name

tert-butyl N-(1-imino-1-oxothietan-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.08817 Da
Monoisotopic Mass: 1.4
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]+	221.095446	148.1
[M+Na]+	243.077388	151.7
[M-H]-	219.080894	151.1
[M+NH4]+	238.121993	161.2
[M+K]+	259.051328	153.8
[M+H-H2O]+	203.085430	137.2
[M+HCOO]-	265.086371	163.9
[M+CH3COO]-	279.102021	191.3
[M+Na-2H]-	241.062836	151.1
[M]+	220.08762142	157.2
[M]-	220.08871858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe