CID 6435628

1-phenyl-4-(1-pyrrolidinyl)-1-(2-thienyl)-3-buten-2-one hydrochloride

Structural Information

Molecular Formula
C18H19NOS
SMILES
C1CCN(C1)/C=C/C(=O)C(C2=CC=CC=C2)C3=CC=CS3
InChI
InChI=1S/C18H19NOS/c20-16(10-13-19-11-4-5-12-19)18(17-9-6-14-21-17)15-7-2-1-3-8-15/h1-3,6-10,13-14,18H,4-5,11-12H2/b13-10+
InChIKey
PFOKDGGIKMMYKG-JLHYYAGUSA-N
Compound name
(E)-1-phenyl-4-pyrrolidin-1-yl-1-thiophen-2-ylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11874 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 173.9
[M+Na]+ 320.10796 178.9
[M-H]- 296.11146 182.0
[M+NH4]+ 315.15256 191.2
[M+K]+ 336.08190 174.3
[M+H-H2O]+ 280.11600 166.2
[M+HCOO]- 342.11694 189.7
[M+CH3COO]- 356.13259 184.4
[M+Na-2H]- 318.09341 169.5
[M]+ 297.11819 172.6
[M]- 297.11929 172.6
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.