CID 247211

1-((4-methylphenyl)sulfonyl)azepane

Structural Information

Molecular Formula
C13H19NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2
InChI
InChI=1S/C13H19NO2S/c1-12-6-8-13(9-7-12)17(15,16)14-10-4-2-3-5-11-14/h6-9H,2-5,10-11H2,1H3
InChIKey
WYGOYZNQMXVUEJ-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

253.11365 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 156.0
[M+Na]+ 276.10287 159.7
[M-H]- 252.10637 161.5
[M+NH4]+ 271.14747 170.6
[M+K]+ 292.07681 161.1
[M+H-H2O]+ 236.11091 149.2
[M+HCOO]- 298.11185 168.7
[M+CH3COO]- 312.12750 191.7
[M+Na-2H]- 274.08832 157.9
[M]+ 253.11310 151.2
[M]- 253.11420 151.2
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.