CID 6435626

100482-68-6

Structural Information

Molecular Formula
C19H21NOS
SMILES
C1CCN(CC1)/C=C/C(=O)C(C2=CC=CC=C2)C3=CC=CS3
InChI
InChI=1S/C19H21NOS/c21-17(11-14-20-12-5-2-6-13-20)19(18-10-7-15-22-18)16-8-3-1-4-9-16/h1,3-4,7-11,14-15,19H,2,5-6,12-13H2/b14-11+
InChIKey
OLLIUVCSCAYVEA-SDNWHVSQSA-N
Compound name
(E)-1-phenyl-4-piperidin-1-yl-1-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.141676 175.7
[M+Na]+ 334.123618 179.0
[M-H]- 310.127124 182.7
[M+NH4]+ 329.168223 190.2
[M+K]+ 350.097558 173.7
[M+H-H2O]+ 294.131660 167.0
[M+HCOO]- 356.132601 188.7
[M+CH3COO]- 370.148251 184.9
[M+Na-2H]- 332.109066 172.7
[M]+ 311.13385142 172.2
[M]- 311.13494858 172.2
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.