CID 506504

1-[(4-chlorophenyl)methyl]-4-(cyclohexylmethoxy)-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

Structural Information

Molecular Formula
C21H23ClN2O3S
SMILES
C1CCC(CC1)COC2=NS(=O)(=O)N(C3=CC=CC=C32)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H23ClN2O3S/c22-18-12-10-16(11-13-18)14-24-20-9-5-4-8-19(20)21(23-28(24,25)26)27-15-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2
InChIKey
WSSNFZIDESPDBM-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-(cyclohexylmethoxy)-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.1118 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11908 195.2
[M+Na]+ 441.10102 202.9
[M-H]- 417.10452 202.0
[M+NH4]+ 436.14562 206.6
[M+K]+ 457.07496 196.0
[M+H-H2O]+ 401.10906 185.0
[M+HCOO]- 463.11000 201.4
[M+CH3COO]- 477.12565 203.5
[M+Na-2H]- 439.08647 197.0
[M]+ 418.11125 197.1
[M]- 418.11235 197.1
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.