CID 363846

Nsc629111

Structural Information

Molecular Formula
C18H21NO2S
SMILES
C1CC(CCN(C1)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H21NO2S/c20-22(21,18-11-5-2-6-12-18)19-14-7-10-17(13-15-19)16-8-3-1-4-9-16/h1-6,8-9,11-12,17H,7,10,13-15H2
InChIKey
IAPWLQBJTHMUJZ-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-4-phenylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1293 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13658 175.4
[M+Na]+ 338.11852 178.7
[M-H]- 314.12202 183.4
[M+NH4]+ 333.16312 187.1
[M+K]+ 354.09246 178.5
[M+H-H2O]+ 298.12656 167.5
[M+HCOO]- 360.12750 187.9
[M+CH3COO]- 374.14315 184.3
[M+Na-2H]- 336.10397 177.0
[M]+ 315.12875 169.7
[M]- 315.12985 169.7
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.