CID 126851901

2097936-35-9

Structural Information

Molecular Formula
C11H15NO2S
SMILES
C1CNCCS(=O)(=O)C1C2=CC=CC=C2
InChI
InChI=1S/C11H15NO2S/c13-15(14)9-8-12-7-6-11(15)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKey
OIYRTAWTDHEAFR-UHFFFAOYSA-N
Compound name
7-phenyl-1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.08235 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08963 148.4
[M+Na]+ 248.07157 152.9
[M-H]- 224.07507 152.8
[M+NH4]+ 243.11617 165.1
[M+K]+ 264.04551 153.3
[M+H-H2O]+ 208.07961 141.9
[M+HCOO]- 270.08055 161.6
[M+CH3COO]- 284.09620 158.9
[M+Na-2H]- 246.05702 151.1
[M]+ 225.08180 141.9
[M]- 225.08290 141.9
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.