CID 3079117

B-1 279

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O

SMILES

CC1=C(C=CC(=C1)Cl)N2CCN(CC2)C(=O)C3=CN=CC=C3

InChI

InChI=1S/C17H18ClN3O/c1-13-11-15(18)4-5-16(13)20-7-9-21(10-8-20)17(22)14-3-2-6-19-12-14/h2-6,11-12H,7-10H2,1H3

InChIKey

AXMSDZUVGIILLN-UHFFFAOYSA-N

Compound name

[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 315.11383 Da
Monoisotopic Mass: 2.9
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]+	316.121106	174.0
[M+Na]+	338.103048	181.0
[M-H]-	314.106554	178.7
[M+NH4]+	333.147653	184.6
[M+K]+	354.076988	174.4
[M+H-H2O]+	298.111090	162.9
[M+HCOO]-	360.112031	184.9
[M+CH3COO]-	374.127681	183.2
[M+Na-2H]-	336.088496	176.0
[M]+	315.11328142	171.9
[M]-	315.11437858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe