CID 484080

Chembl109875

Structural Information

Molecular Formula
C22H20N2O3S
SMILES
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=NS2(=O)=O)OCC4=CC=CC=C4
InChI
InChI=1S/C22H20N2O3S/c1-17-11-13-18(14-12-17)15-24-21-10-6-5-9-20(21)22(23-28(24,25)26)27-16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3
InChIKey
UTVHOTWDKFJGKM-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-4-phenylmethoxy-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.11948 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12676 192.9
[M+Na]+ 415.10870 202.7
[M-H]- 391.11220 200.9
[M+NH4]+ 410.15330 204.7
[M+K]+ 431.08264 195.9
[M+H-H2O]+ 375.11674 181.9
[M+HCOO]- 437.11768 207.5
[M+CH3COO]- 451.13333 202.7
[M+Na-2H]- 413.09415 197.2
[M]+ 392.11893 197.0
[M]- 392.12003 197.0
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.