CID 3072570

Crl 41687

Structural Information

Molecular Formula

C₁₂H₁₇NOS

SMILES

C1CCN(C1)CCCC(=O)C2=CC=CS2

InChI

InChI=1S/C12H17NOS/c14-11(12-6-4-10-15-12)5-3-9-13-7-1-2-8-13/h4,6,10H,1-3,5,7-9H2

InChIKey

OBXWFMXHVPKMSO-UHFFFAOYSA-N

Compound name

4-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.10309 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.11037	152.9
[M+Na]+	246.09231	161.8
[M+NH4]+	241.13691	161.6
[M+K]+	262.06625	156.8
[M-H]-	222.09581	155.2
[M+Na-2H]-	244.07776	157.2
[M]+	223.10254	155.0
[M]-	223.10364	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe