CID 218275

40431-23-0

Structural Information

Molecular Formula
C15H14N2O2S
SMILES
CN1C(=NCC2=CC=CC=C2S1(=O)=O)C3=CC=CC=C3
InChI
InChI=1S/C15H14N2O2S/c1-17-15(12-7-3-2-4-8-12)16-11-13-9-5-6-10-14(13)20(17,18)19/h2-10H,11H2,1H3
InChIKey
ZBKLECGMEYUWQJ-UHFFFAOYSA-N
Compound name
2-methyl-3-phenyl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0776 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08488 164.3
[M+Na]+ 309.06682 173.4
[M-H]- 285.07032 170.8
[M+NH4]+ 304.11142 179.8
[M+K]+ 325.04076 172.6
[M+H-H2O]+ 269.07486 156.4
[M+HCOO]- 331.07580 179.3
[M+CH3COO]- 345.09145 175.5
[M+Na-2H]- 307.05227 169.2
[M]+ 286.07705 163.8
[M]- 286.07815 163.8
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.