CID 506501

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

Structural Information

Molecular Formula
C18H19ClN2O3S
SMILES
CC(C)CN1C(=O)C2=CC=CC=C2N(S1(=O)=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN2O3S/c1-13(2)11-21-18(22)16-5-3-4-6-17(16)20(25(21,23)24)12-14-7-9-15(19)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKey
WPQIJXMNCGJPSL-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0805 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08778 181.7
[M+Na]+ 401.06972 192.0
[M-H]- 377.07322 186.8
[M+NH4]+ 396.11432 195.6
[M+K]+ 417.04366 185.6
[M+H-H2O]+ 361.07776 174.0
[M+HCOO]- 423.07870 189.5
[M+CH3COO]- 437.09435 215.1
[M+Na-2H]- 399.05517 183.1
[M]+ 378.07995 187.3
[M]- 378.08105 187.3
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.