CID 492686

3-benzyl-1-but-2-ynyl-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
CC#CCN1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3S/c1-2-3-13-19-17-12-8-7-11-16(17)18(21)20(24(19,22)23)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1H3
InChIKey
SDEFBPLYHNKLPD-UHFFFAOYSA-N
Compound name
3-benzyl-1-but-2-ynyl-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.08817 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.095446 182.0
[M+Na]+ 363.077388 194.5
[M-H]- 339.080894 184.8
[M+NH4]+ 358.121993 194.6
[M+K]+ 379.051328 185.5
[M+H-H2O]+ 323.085430 167.6
[M+HCOO]- 385.086371 190.2
[M+CH3COO]- 399.102021 190.5
[M+Na-2H]- 361.062836 183.5
[M]+ 340.08762142 179.0
[M]- 340.08871858 179.0
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.