CID 493631

Chembl15753

Structural Information

Molecular Formula
C19H20N2O6S
SMILES
CC(=O)OCCOCN1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C19H20N2O6S/c1-15(22)27-12-11-26-14-21-18-10-6-5-9-17(18)19(23)20(28(21,24)25)13-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
InChIKey
MORBWLXNWFQPDY-UHFFFAOYSA-N
Compound name
2-[(3-benzyl-2,2,4-trioxo-2lambda6,1,3-benzothiadiazin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.10422 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11150 190.0
[M+Na]+ 427.09344 197.9
[M-H]- 403.09694 194.5
[M+NH4]+ 422.13804 201.1
[M+K]+ 443.06738 194.0
[M+H-H2O]+ 387.10148 180.7
[M+HCOO]- 449.10242 202.7
[M+CH3COO]- 463.11807 218.5
[M+Na-2H]- 425.07889 192.7
[M]+ 404.10367 196.9
[M]- 404.10477 196.9
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.