CID 70314651

2138279-25-9

Structural Information

Molecular Formula

C₉H₁₇NO₄S

SMILES

CC(C)(C)OC(=O)N1CCC(C1)S(=O)O

InChI

InChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-5-4-7(6-10)15(12)13/h7H,4-6H2,1-3H3,(H,12,13)

InChIKey

GPAGPDICSBIXAC-UHFFFAOYSA-N

Compound name

1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.08783 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]+	236.095106	153.4
[M+Na]+	258.077048	159.5
[M-H]-	234.080554	154.3
[M+NH4]+	253.121653	171.6
[M+K]+	274.050988	158.8
[M+H-H2O]+	218.085090	148.4
[M+HCOO]-	280.086031	165.5
[M+CH3COO]-	294.101681	183.6
[M+Na-2H]-	256.062496	152.0
[M]+	235.08728142	155.0
[M]-	235.08837858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.