CID 50989220

2-chloro-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₂

SMILES

COC1=CC=CC(=C1)C2CCCN2C(=O)CCl

InChI

InChI=1S/C13H16ClNO2/c1-17-11-5-2-4-10(8-11)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3

InChIKey

ZQQWOJHESAIQJL-UHFFFAOYSA-N

Compound name

2-chloro-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 253.08696 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]+	254.094236	157.1
[M+Na]+	276.076178	164.6
[M-H]-	252.079684	162.0
[M+NH4]+	271.120783	175.4
[M+K]+	292.050118	160.5
[M+H-H2O]+	236.084220	150.2
[M+HCOO]-	298.085161	173.3
[M+CH3COO]-	312.100811	191.6
[M+Na-2H]-	274.061626	157.9
[M]+	253.08641142	158.4
[M]-	253.08750858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe