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: 1
Patents: 225.08235 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.089626	148.4
[M+Na]+	248.071568	152.9
[M-H]-	224.075074	152.8
[M+NH4]+	243.116173	165.1
[M+K]+	264.045508	153.3
[M+H-H2O]+	208.079610	141.9
[M+HCOO]-	270.080551	161.6
[M+CH3COO]-	284.096201	158.9
[M+Na-2H]-	246.057016	151.1
[M]+	225.08180142	141.9
[M]-	225.08289858	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe