CID 45791359

2-chloro-n-(2-cyanoethyl)-n-(4-fluorophenyl)propanamide

Structural Information

Molecular Formula

C₁₂H₁₂ClFN₂O

SMILES

CC(C(=O)N(CCC#N)C1=CC=C(C=C1)F)Cl

InChI

InChI=1S/C12H12ClFN2O/c1-9(13)12(17)16(8-2-7-15)11-5-3-10(14)4-6-11/h3-6,9H,2,8H2,1H3

InChIKey

XAVBLBHZGOJNPR-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-cyanoethyl)-N-(4-fluorophenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.06223 Da
Monoisotopic Mass: 2.1
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]+	255.069506	155.3
[M+Na]+	277.051448	164.5
[M-H]-	253.054954	158.2
[M+NH4]+	272.096053	171.6
[M+K]+	293.025388	160.4
[M+H-H2O]+	237.059490	142.3
[M+HCOO]-	299.060431	170.3
[M+CH3COO]-	313.076081	210.0
[M+Na-2H]-	275.036896	157.0
[M]+	254.06168142	152.2
[M]-	254.06277858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.