CID 506505

1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-prop-2-ynyl-2$l^{6},1,3-benzothiadiazin-4-one

Structural Information

Molecular Formula
C17H13ClN2O3S
SMILES
C#CCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O3S/c1-2-11-19-17(21)15-5-3-4-6-16(15)20(24(19,22)23)12-13-7-9-14(18)10-8-13/h1,3-10H,11-12H2
InChIKey
WMRQFJYVGBVVEZ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-prop-2-ynyl-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.03354 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04082 181.7
[M+Na]+ 383.02276 195.9
[M-H]- 359.02626 185.0
[M+NH4]+ 378.06736 194.6
[M+K]+ 398.99670 186.1
[M+H-H2O]+ 343.03080 168.4
[M+HCOO]- 405.03174 186.2
[M+CH3COO]- 419.04739 190.7
[M+Na-2H]- 381.00821 182.9
[M]+ 360.03299 180.7
[M]- 360.03409 180.7
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.