CID 2756831

128453-98-5

Structural Information

Molecular Formula

C₁₀H₁₇NO₄S

SMILES

CC(C)(C)OC(=O)N1CCSCC1C(=O)O

InChI

InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)

InChIKey

CTDIKDIZNAGMFK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 225
Patents: 247.08783 Da
Monoisotopic Mass: 1.2
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]+	248.095106	155.2
[M+Na]+	270.077048	159.8
[M-H]-	246.080554	155.4
[M+NH4]+	265.121653	170.9
[M+K]+	286.050988	158.8
[M+H-H2O]+	230.085090	149.5
[M+HCOO]-	292.086031	164.8
[M+CH3COO]-	306.101681	187.0
[M+Na-2H]-	268.062496	154.8
[M]+	247.08728142	154.9
[M]-	247.08837858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe