CID 6433299

Brn 1319912

Structural Information

Molecular Formula
C19H21NOS
SMILES
C1CCN(CC1)CC(=O)/C=C(\C2=CC=CC=C2)/C3=CC=CS3
InChI
InChI=1S/C19H21NOS/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2/b18-14+
InChIKey
KRVBOBXUNUQZLT-NBVRZTHBSA-N
Compound name
(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1344 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14168 173.8
[M+Na]+ 334.12362 185.1
[M+NH4]+ 329.16822 182.5
[M+K]+ 350.09756 176.8
[M-H]- 310.12712 179.0
[M+Na-2H]- 332.10907 181.4
[M]+ 311.13385 177.2
[M]- 311.13495 177.2
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.