CID 16226862

1-[4-(chloromethyl)benzoyl]pyrrolidine

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

C1CCN(C1)C(=O)C2=CC=C(C=C2)CCl

InChI

InChI=1S/C12H14ClNO/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2

InChIKey

YXCGADPMMJPRTQ-UHFFFAOYSA-N

Compound name

[4-(chloromethyl)phenyl]-pyrrolidin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 223.07639 Da
Monoisotopic Mass: 2.3
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]+	224.083666	150.1
[M+Na]+	246.065608	157.2
[M-H]-	222.069114	154.8
[M+NH4]+	241.110213	169.3
[M+K]+	262.039548	152.8
[M+H-H2O]+	206.073650	143.2
[M+HCOO]-	268.074591	166.5
[M+CH3COO]-	282.090241	185.5
[M+Na-2H]-	244.051056	152.0
[M]+	223.07584142	149.2
[M]-	223.07693858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe