CID 154828515

2164867-54-1

Structural Information

Molecular Formula

C₁₁H₁₉NO₆S

SMILES

CC(C)(C)OC(=O)NC1(CCS(=O)(=O)C1)CC(=O)O

InChI

InChI=1S/C11H19NO6S/c1-10(2,3)18-9(15)12-11(6-8(13)14)4-5-19(16,17)7-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)

InChIKey

NBLQZLJFOSWUPB-UHFFFAOYSA-N

Compound name

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiolan-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.09332 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]+	294.100596	161.6
[M+Na]+	316.082538	167.4
[M-H]-	292.086044	163.3
[M+NH4]+	311.127143	181.8
[M+K]+	332.056478	166.7
[M+H-H2O]+	276.090580	159.1
[M+HCOO]-	338.091521	175.7
[M+CH3COO]-	352.107171	194.0
[M+Na-2H]-	314.067986	164.5
[M]+	293.09277142	165.0
[M]-	293.09386858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.