CID 43131

4-(pyrrolidinyl)butyrophenone

Structural Information

Molecular Formula

C₁₄H₁₉NO

SMILES

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

InChI

InChI=1S/C14H19NO/c16-14(13-7-2-1-3-8-13)9-6-12-15-10-4-5-11-15/h1-3,7-8H,4-6,9-12H2

InChIKey

TXJQIKBQOIXDHG-UHFFFAOYSA-N

Compound name

1-phenyl-4-pyrrolidin-1-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 217.14667 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]+	218.15395	152.1
[M+Na]+	240.13589	156.5
[M-H]-	216.13939	156.3
[M+NH4]+	235.18049	170.4
[M+K]+	256.10983	153.6
[M+H-H2O]+	200.14393	144.1
[M+HCOO]-	262.14487	172.5
[M+CH3COO]-	276.16052	187.3
[M+Na-2H]-	238.12134	154.3
[M]+	217.14612	149.6
[M]-	217.14722	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe