CID 3009799

2-[[6-(2-acetoxyethoxymethyl)-1,1,5-trioxo-1,2,6-thiadiazin-2-yl]methoxy]ethyl acetate

Structural Information

Molecular Formula
C13H20N2O9S
SMILES
CC(=O)OCCOCN1C=CC(=O)N(S1(=O)=O)COCCOC(=O)C
InChI
InChI=1S/C13H20N2O9S/c1-11(16)23-7-5-21-9-14-4-3-13(18)15(25(14,19)20)10-22-6-8-24-12(2)17/h3-4H,5-10H2,1-2H3
InChIKey
NQDXZKWJZXXWPM-UHFFFAOYSA-N
Compound name
2-[[6-(2-acetyloxyethoxymethyl)-1,1,5-trioxo-1,2,6-thiadiazin-2-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.08896 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09624 175.1
[M+Na]+ 403.07818 181.2
[M-H]- 379.08168 175.3
[M+NH4]+ 398.12278 186.2
[M+K]+ 419.05212 181.3
[M+H-H2O]+ 363.08622 168.1
[M+HCOO]- 425.08716 188.3
[M+CH3COO]- 439.10281 211.7
[M+Na-2H]- 401.06363 175.9
[M]+ 380.08841 186.4
[M]- 380.08951 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.