CID 3050836

Butylamine, n-(2-(4-methoxyphenylsulfonyl)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C13H21NO3S
SMILES
CCCCNCCS(=O)(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C13H21NO3S/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3
InChIKey
VALKNDOQQMSLCT-UHFFFAOYSA-N
Compound name
N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.1242 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.13148 161.6
[M+Na]+ 294.11342 168.0
[M-H]- 270.11692 164.9
[M+NH4]+ 289.15802 178.3
[M+K]+ 310.08736 164.6
[M+H-H2O]+ 254.12146 154.8
[M+HCOO]- 316.12240 180.0
[M+CH3COO]- 330.13805 198.0
[M+Na-2H]- 292.09887 165.1
[M]+ 271.12365 167.0
[M]- 271.12475 167.0
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

No patent data available for this compound.