CID 506503

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

Structural Information

Molecular Formula
C21H23ClN2O3S
SMILES
C1CCC(CC1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H23ClN2O3S/c22-18-12-10-17(11-13-18)14-23-20-9-5-4-8-19(20)21(25)24(28(23,26)27)15-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2
InChIKey
LGJXDJJUEWGTGE-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-3-(cyclohexylmethyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.1118 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11908 195.5
[M+Na]+ 441.10102 203.2
[M-H]- 417.10452 202.2
[M+NH4]+ 436.14562 206.9
[M+K]+ 457.07496 195.9
[M+H-H2O]+ 401.10906 185.6
[M+HCOO]- 463.11000 200.4
[M+CH3COO]- 477.12565 203.6
[M+Na-2H]- 439.08647 195.7
[M]+ 418.11125 195.9
[M]- 418.11235 195.9
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.