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]+	224.110366	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe