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

6
Patents

253.11365 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.120926 156.0
[M+Na]+ 276.102868 159.7
[M-H]- 252.106374 161.5
[M+NH4]+ 271.147473 170.6
[M+K]+ 292.076808 161.1
[M+H-H2O]+ 236.110910 149.2
[M+HCOO]- 298.111851 168.7
[M+CH3COO]- 312.127501 191.7
[M+Na-2H]- 274.088316 157.9
[M]+ 253.11310142 151.2
[M]- 253.11419858 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

literature stripe

Patent stripe

patents stripe