CID 71721462

2-(pyrrolidin-1-yl)-1-(thiophen-2-yl)pentan-1-one

Structural Information

Molecular Formula
C13H19NOS
SMILES
CCCC(C(=O)C1=CC=CS1)N2CCCC2
InChI
InChI=1S/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3
InChIKey
OOSRPGUQJAKBLV-UHFFFAOYSA-N
Compound name
2-pyrrolidin-1-yl-1-thiophen-2-ylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

237.11873 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.12601 159.0
[M+Na]+ 260.10795 164.3
[M-H]- 236.11145 164.1
[M+NH4]+ 255.15255 179.1
[M+K]+ 276.08189 162.2
[M+H-H2O]+ 220.11599 152.3
[M+HCOO]- 282.11693 174.5
[M+CH3COO]- 296.13258 189.3
[M+Na-2H]- 258.09340 154.9
[M]+ 237.11818 159.2
[M]- 237.11928 159.2
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