CID 132372758

2172063-99-7

Structural Information

Molecular Formula
C13H23NO6S
SMILES
CC(C)(C)OC(=O)NCC1(CCS(=O)(=O)CC1)CC(=O)O
InChI
InChI=1S/C13H23NO6S/c1-12(2,3)20-11(17)14-9-13(8-10(15)16)4-6-21(18,19)7-5-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
BNRGJGOZNRVLNE-UHFFFAOYSA-N
Compound name
2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,1-dioxothian-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1246 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13188 168.7
[M+Na]+ 344.11382 172.6
[M-H]- 320.11732 169.5
[M+NH4]+ 339.15842 185.8
[M+K]+ 360.08776 171.8
[M+H-H2O]+ 304.12186 165.2
[M+HCOO]- 366.12280 180.0
[M+CH3COO]- 380.13845 200.5
[M+Na-2H]- 342.09927 171.8
[M]+ 321.12405 170.7
[M]- 321.12515 170.7
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.