CID 290029

3,6-diphenyl-2,7-dihydro-1,4,5-thiadiazepine 1,1-dioxide

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
C1C(=NN=C(CS1(=O)=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O2S/c19-21(20)11-15(13-7-3-1-4-8-13)17-18-16(12-21)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
NHZMERSIZAOIPM-UHFFFAOYSA-N
Compound name
3,6-diphenyl-2,7-dihydro-1,4,5-thiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

298.0776 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 169.8
[M+Na]+ 321.06682 177.5
[M-H]- 297.07032 177.9
[M+NH4]+ 316.11142 183.1
[M+K]+ 337.04076 176.6
[M+H-H2O]+ 281.07486 160.6
[M+HCOO]- 343.07580 185.8
[M+CH3COO]- 357.09145 180.4
[M+Na-2H]- 319.05227 173.8
[M]+ 298.07705 167.6
[M]- 298.07815 167.6
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.