CID 493635

Chembl276047

Structural Information

Molecular Formula
C17H18N2O5S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)COCCO
InChI
InChI=1S/C17H18N2O5S/c20-10-11-24-13-19-16-9-5-4-8-15(16)17(21)18(25(19,22)23)12-14-6-2-1-3-7-14/h1-9,20H,10-13H2
InChIKey
PJZSDJYSKZLYIH-UHFFFAOYSA-N
Compound name
3-benzyl-1-(2-hydroxyethoxymethyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.09363 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10091 179.9
[M+Na]+ 385.08285 188.6
[M-H]- 361.08635 183.3
[M+NH4]+ 380.12745 192.4
[M+K]+ 401.05679 183.5
[M+H-H2O]+ 345.09089 171.2
[M+HCOO]- 407.09183 192.4
[M+CH3COO]- 421.10748 208.6
[M+Na-2H]- 383.06830 183.8
[M]+ 362.09308 184.3
[M]- 362.09418 184.3
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.