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

12
Patents

293.09332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10060 160.3
[M+Na]+ 316.08254 165.1
[M-H]- 292.08604 161.5
[M+NH4]+ 311.12714 178.5
[M+K]+ 332.05648 164.7
[M+H-H2O]+ 276.09058 157.1
[M+HCOO]- 338.09152 172.2
[M+CH3COO]- 352.10717 194.6
[M+Na-2H]- 314.06799 164.2
[M]+ 293.09277 161.6
[M]- 293.09387 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