CID 208065

31634-17-0

Structural Information

Molecular Formula
C12H17NOS
SMILES
C1CCN(C1)CCCC(=O)C2=CSC=C2
InChI
InChI=1S/C12H17NOS/c14-12(11-5-9-15-10-11)4-3-8-13-6-1-2-7-13/h5,9-10H,1-4,6-8H2
InChIKey
VMIFGFHFUXYMEC-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-yl-1-thiophen-3-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.10309 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.110366 153.9
[M+Na]+ 246.092308 160.0
[M-H]- 222.095814 159.1
[M+NH4]+ 241.136913 174.7
[M+K]+ 262.066248 157.6
[M+H-H2O]+ 206.100350 147.2
[M+HCOO]- 268.101291 170.8
[M+CH3COO]- 282.116941 185.5
[M+Na-2H]- 244.077756 151.4
[M]+ 223.10254142 154.3
[M]- 223.10363858 154.3
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.