CID 1268220

4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1lambda6-thiane-4-carboxylic acid

Structural Information

Molecular Formula
C11H19NO6S
SMILES
CC(C)(C)OC(=O)NC1(CCS(=O)(=O)CC1)C(=O)O
InChI
InChI=1S/C11H19NO6S/c1-10(2,3)18-9(15)12-11(8(13)14)4-6-19(16,17)7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
NECDODYCDAMCKY-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

293.09332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.100596 160.3
[M+Na]+ 316.082538 165.1
[M-H]- 292.086044 161.5
[M+NH4]+ 311.127143 178.5
[M+K]+ 332.056478 164.7
[M+H-H2O]+ 276.090580 157.1
[M+HCOO]- 338.091521 172.2
[M+CH3COO]- 352.107171 194.6
[M+Na-2H]- 314.067986 164.2
[M]+ 293.09277142 161.6
[M]- 293.09386858 161.6
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

patents stripe