CID 105527651

1779705-09-7

Structural Information

Molecular Formula

C₁₁H₁₉NO₆S

SMILES

CC(C)(C)OC(=O)NC1CCS(=O)(=O)C(C1)C(=O)O

InChI

InChI=1S/C11H19NO6S/c1-11(2,3)18-10(15)12-7-4-5-19(16,17)8(6-7)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)

InChIKey

NEDFVEWQTFKLKK-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.09332 Da
Monoisotopic Mass: 1.0
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]+	294.100596	160.9
[M+Na]+	316.082538	165.7
[M-H]-	292.086044	162.3
[M+NH4]+	311.127143	177.4
[M+K]+	332.056478	164.8
[M+H-H2O]+	276.090580	156.6
[M+HCOO]-	338.091521	172.8
[M+CH3COO]-	352.107171	196.2
[M+Na-2H]-	314.067986	162.4
[M]+	293.09277142	162.0
[M]-	293.09386858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.