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]+ 224.11037 153.9
[M+Na]+ 246.09231 160.0
[M-H]- 222.09581 159.1
[M+NH4]+ 241.13691 174.7
[M+K]+ 262.06625 157.6
[M+H-H2O]+ 206.10035 147.2
[M+HCOO]- 268.10129 170.8
[M+CH3COO]- 282.11694 185.5
[M+Na-2H]- 244.07776 151.4
[M]+ 223.10254 154.3
[M]- 223.10364 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.