CID 480983

Chembl320278

Structural Information

Molecular Formula
C21H16Cl2N2O3S
SMILES
C1=CC=C(C=C1)COC2=NS(=O)(=O)N(C3=CC=CC=C32)CC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H16Cl2N2O3S/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/h1-12H,13-14H2
InChIKey
GERFDFHXWRUZBZ-UHFFFAOYSA-N
Compound name
1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxy-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

446.02588 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.03316 196.5
[M+Na]+ 469.01510 208.3
[M-H]- 445.01860 204.2
[M+NH4]+ 464.05970 207.8
[M+K]+ 484.98904 200.3
[M+H-H2O]+ 429.02314 187.0
[M+HCOO]- 491.02408 201.9
[M+CH3COO]- 505.03973 206.0
[M+Na-2H]- 467.00055 199.8
[M]+ 446.02533 204.3
[M]- 446.02643 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.