CID 493625

Chembl15667

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
CC(=O)OCCOCN1C(=O)C2=CC=CC=C2NS1(=O)=O
InChI
InChI=1S/C12H14N2O6S/c1-9(15)20-7-6-19-8-14-12(16)10-4-2-3-5-11(10)13-21(14,17)18/h2-5,13H,6-8H2,1H3
InChIKey
BJWSEASFGRQKNH-UHFFFAOYSA-N
Compound name
2-[(2,2,4-trioxo-1H-2lambda6,1,3-benzothiadiazin-3-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.05725 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 163.7
[M+Na]+ 337.04647 172.1
[M-H]- 313.04997 164.0
[M+NH4]+ 332.09107 178.2
[M+K]+ 353.02041 169.1
[M+H-H2O]+ 297.05451 157.1
[M+HCOO]- 359.05545 175.8
[M+CH3COO]- 373.07110 198.1
[M+Na-2H]- 335.03192 167.7
[M]+ 314.05670 168.8
[M]- 314.05780 168.8
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.