CID 484098

1-propargyl-3-benzyl-2,1,3-benzothiadiazin-4-one 2,2-dioxide

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
C#CCN1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C17H14N2O3S/c1-2-12-18-16-11-7-6-10-15(16)17(20)19(23(18,21)22)13-14-8-4-3-5-9-14/h1,3-11H,12-13H2
InChIKey
IDTOIVFCQUJOMH-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-prop-2-ynyl-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0725 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 178.0
[M+Na]+ 349.06172 190.8
[M-H]- 325.06522 180.9
[M+NH4]+ 344.10632 191.1
[M+K]+ 365.03566 182.0
[M+H-H2O]+ 309.06976 163.7
[M+HCOO]- 371.07070 186.5
[M+CH3COO]- 385.08635 186.9
[M+Na-2H]- 347.04717 180.0
[M]+ 326.07195 174.8
[M]- 326.07305 174.8
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.