CID 10086234

(s,e)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine

Structural Information

Molecular Formula
C17H19NO2S
SMILES
C1=CC=C(C=C1)CC[C@@H](/C=C/S(=O)(=O)C2=CC=CC=C2)N
InChI
InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/b14-13+/t16-/m0/s1
InChIKey
ZPXIQFOUPUVVPU-VUSFMPOISA-N
Compound name
(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

301.11365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12093 170.5
[M+Na]+ 324.10287 176.1
[M-H]- 300.10637 176.1
[M+NH4]+ 319.14747 185.0
[M+K]+ 340.07681 170.2
[M+H-H2O]+ 284.11091 162.8
[M+HCOO]- 346.11185 187.6
[M+CH3COO]- 360.12750 201.2
[M+Na-2H]- 322.08832 173.2
[M]+ 301.11310 170.6
[M]- 301.11420 170.6
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