CID 248220

Nsc64896

Structural Information

Molecular Formula
C19H19NO7S
SMILES
COC(=O)C1=C(C=C(C=C1)N2CCOS(=O)OCC2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H19NO7S/c1-24-19(22)16-8-7-15(20-9-11-25-28(23)26-12-10-20)13-17(16)27-18(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKey
UOJWNFJBKORPMA-UHFFFAOYSA-N
Compound name
methyl 2-benzoyloxy-4-(2-oxo-1,3,2,6-dioxathiazocan-6-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08823 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09551 171.6
[M+Na]+ 428.07745 175.5
[M-H]- 404.08095 175.9
[M+NH4]+ 423.12205 174.6
[M+K]+ 444.05139 176.3
[M+H-H2O]+ 388.08549 166.4
[M+HCOO]- 450.08643 176.8
[M+CH3COO]- 464.10208 236.9
[M+Na-2H]- 426.06290 169.7
[M]+ 405.08768 173.1
[M]- 405.08878 173.1
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.