CID 466143

Chembl428840

Structural Information

Molecular Formula
C18H16N2O4S
SMILES
C#CCOCN1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O4S/c1-2-12-24-14-20-17-11-7-6-10-16(17)18(21)19(25(20,22)23)13-15-8-4-3-5-9-15/h1,3-11H,12-14H2
InChIKey
VYCMMMGNZNJWSC-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-(prop-2-ynoxymethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

356.08307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09035 184.0
[M+Na]+ 379.07229 196.0
[M-H]- 355.07579 186.7
[M+NH4]+ 374.11689 195.8
[M+K]+ 395.04623 187.8
[M+H-H2O]+ 339.08033 169.4
[M+HCOO]- 401.08127 192.4
[M+CH3COO]- 415.09692 215.1
[M+Na-2H]- 377.05774 185.8
[M]+ 356.08252 182.3
[M]- 356.08362 182.3
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.