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]+ 299.084876 169.8
[M+Na]+ 321.066818 177.5
[M-H]- 297.070324 177.9
[M+NH4]+ 316.111423 183.1
[M+K]+ 337.040758 176.6
[M+H-H2O]+ 281.074860 160.6
[M+HCOO]- 343.075801 185.8
[M+CH3COO]- 357.091451 180.4
[M+Na-2H]- 319.052266 173.8
[M]+ 298.07705142 167.6
[M]- 298.07814858 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.