CID 137935864

2253632-15-2

Structural Information

Molecular Formula
C13H23NO6S
SMILES
CC1(C(CC(S1(=O)=O)C(=O)O)CNC(=O)OC(C)(C)C)C
InChI
InChI=1S/C13H23NO6S/c1-12(2,3)20-11(17)14-7-8-6-9(10(15)16)21(18,19)13(8,4)5/h8-9H,6-7H2,1-5H3,(H,14,17)(H,15,16)
InChIKey
PBYPUANFXIIPMB-UHFFFAOYSA-N
Compound name
5,5-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,1-dioxothiolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1246 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13188 166.3
[M+Na]+ 344.11382 172.9
[M-H]- 320.11732 168.3
[M+NH4]+ 339.15842 186.0
[M+K]+ 360.08776 171.9
[M+H-H2O]+ 304.12186 164.4
[M+HCOO]- 366.12280 179.7
[M+CH3COO]- 380.13845 202.6
[M+Na-2H]- 342.09927 167.7
[M]+ 321.12405 171.3
[M]- 321.12515 171.3
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.