CID 4217

105637-50-1

Structural Information

Molecular Formula
C15H17ClN2O2S
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl
InChI
InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKey
OZSMSRIUUDGTEP-UHFFFAOYSA-N
Compound name
1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

171
References

119
Patents

324.06992 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07720 171.7
[M+Na]+ 347.05914 178.3
[M-H]- 323.06264 175.5
[M+NH4]+ 342.10374 183.8
[M+K]+ 363.03308 176.4
[M+H-H2O]+ 307.06718 164.1
[M+HCOO]- 369.06812 177.0
[M+CH3COO]- 383.08377 180.5
[M+Na-2H]- 345.04459 174.7
[M]+ 324.06937 167.7
[M]- 324.07047 167.7
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