CID 3057913

Pyrrolidine, 1-(3-((5-chloro-2-methoxyphenyl)sulfonyl)propyl)-, hydrochloride

Structural Information

Molecular Formula
C14H20ClNO3S
SMILES
COC1=C(C=C(C=C1)Cl)S(=O)(=O)CCCN2CCCC2
InChI
InChI=1S/C14H20ClNO3S/c1-19-13-6-5-12(15)11-14(13)20(17,18)10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3
InChIKey
MKDMSOIAYHUOSR-UHFFFAOYSA-N
Compound name
1-[3-(5-chloro-2-methoxyphenyl)sulfonylpropyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.08524 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09252 172.6
[M+Na]+ 340.07446 180.6
[M-H]- 316.07796 178.0
[M+NH4]+ 335.11906 189.1
[M+K]+ 356.04840 175.7
[M+H-H2O]+ 300.08250 166.4
[M+HCOO]- 362.08344 183.4
[M+CH3COO]- 376.09909 199.8
[M+Na-2H]- 338.05991 172.2
[M]+ 317.08469 177.6
[M]- 317.08579 177.6
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.