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]+ 341.09545 182.0
[M+Na]+ 363.07739 194.5
[M-H]- 339.08089 184.8
[M+NH4]+ 358.12199 194.6
[M+K]+ 379.05133 185.5
[M+H-H2O]+ 323.08543 167.6
[M+HCOO]- 385.08637 190.2
[M+CH3COO]- 399.10202 190.5
[M+Na-2H]- 361.06284 183.5
[M]+ 340.08762 179.0
[M]- 340.08872 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.