CID 546603

107819-90-9

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₄S

SMILES

CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)SC

InChI

InChI=1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)

InChIKey

UQJXXWHAJKRDKY-UHFFFAOYSA-N

Compound name

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1734
Patents: 290.13004 Da
Monoisotopic Mass: 3.7
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]+	291.13732	171.9
[M+Na]+	313.11926	176.1
[M+NH4]+	308.16386	175.9
[M+K]+	329.09320	173.0
[M-H]-	289.12276	168.5
[M+Na-2H]-	311.10471	171.3
[M]+	290.12949	171.5
[M]-	290.13059	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe