CID 506511

1h-2,1,3-benzothiadiazine, 4-(cyclohexylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-, 2,2-dioxide

Structural Information

Molecular Formula
C21H22Cl2N2O3S
SMILES
C1CCC(CC1)COC2=NS(=O)(=O)N(C3=CC=CC=C32)CC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H22Cl2N2O3S/c22-18-11-10-16(12-19(18)23)13-25-20-9-5-4-8-17(20)21(24-29(25,26)27)28-14-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13-14H2
InChIKey
LBSWIWQFEVNGMC-UHFFFAOYSA-N
Compound name
4-(cyclohexylmethoxy)-1-[(3,4-dichlorophenyl)methyl]-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.0728 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.08008 198.9
[M+Na]+ 475.06202 207.6
[M-H]- 451.06552 205.4
[M+NH4]+ 470.10662 209.8
[M+K]+ 491.03596 200.3
[M+H-H2O]+ 435.07006 189.5
[M+HCOO]- 497.07100 200.2
[M+CH3COO]- 511.08665 206.9
[M+Na-2H]- 473.04747 199.5
[M]+ 452.07225 202.6
[M]- 452.07335 202.6
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.