CID 91045523

1205749-67-2

Structural Information

Molecular Formula

C₁₁H₁₉NO₄S

SMILES

CC1(CSCCN1C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-5-6-17-7-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)

InChIKey

IZSUJIXRZBCNFD-UHFFFAOYSA-N

Compound name

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 261.1035 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]+	262.110776	158.2
[M+Na]+	284.092718	163.1
[M-H]-	260.096224	158.3
[M+NH4]+	279.137323	175.3
[M+K]+	300.066658	162.3
[M+H-H2O]+	244.100760	153.5
[M+HCOO]-	306.101701	167.4
[M+CH3COO]-	320.117351	189.5
[M+Na-2H]-	282.078166	159.0
[M]+	261.10295142	158.7
[M]-	261.10404858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe