CID 57785181

1822544-80-8

Structural Information

Molecular Formula

C₁₂H₂₁NO₆S

SMILES

CC(C)(C)OC(=O)NC(C1CCS(=O)(=O)CC1)C(=O)O

InChI

InChI=1S/C12H21NO6S/c1-12(2,3)19-11(16)13-9(10(14)15)8-4-6-20(17,18)7-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)

InChIKey

GDQPKCZYHYRQCH-UHFFFAOYSA-N

Compound name

2-(1,1-dioxothian-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 307.10895 Da
Monoisotopic Mass: 0.7
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]+	308.116226	165.8
[M+Na]+	330.098168	169.0
[M-H]-	306.101674	166.6
[M+NH4]+	325.142773	181.4
[M+K]+	346.072108	168.5
[M+H-H2O]+	290.106210	161.2
[M+HCOO]-	352.107151	176.4
[M+CH3COO]-	366.122801	198.8
[M+Na-2H]-	328.083616	166.3
[M]+	307.10840142	166.2
[M]-	307.10949858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe