CID 165587730

2728862-85-7

Structural Information

Molecular Formula
C8H17NO4S
SMILES
C[C@@H](CNC(=O)OC(C)(C)C)S(=O)O
InChI
InChI=1S/C8H17NO4S/c1-6(14(11)12)5-9-7(10)13-8(2,3)4/h6H,5H2,1-4H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
KZKJCGNKMBOJHT-LURJTMIESA-N
Compound name
(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propane-2-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09511 149.9
[M+Na]+ 246.07705 154.8
[M-H]- 222.08055 148.7
[M+NH4]+ 241.12165 167.6
[M+K]+ 262.05099 154.4
[M+H-H2O]+ 206.08509 144.7
[M+HCOO]- 268.08603 163.7
[M+CH3COO]- 282.10168 186.4
[M+Na-2H]- 244.06250 150.0
[M]+ 223.08728 152.9
[M]- 223.08838 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.