CID 3071124

87344-19-2

Structural Information

Molecular Formula

C₂₀H₂₅N₃O₂

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)N3CCN(CC3)C

InChI

InChI=1S/C20H25N3O2/c1-15-4-6-16(7-5-15)20(25)18-9-8-17(22(18)3)14-19(24)23-12-10-21(2)11-13-23/h4-9H,10-14H2,1-3H3

InChIKey

BMEDLKNPIHMCSO-UHFFFAOYSA-N

Compound name

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 339.19467 Da
Monoisotopic Mass: 2.5
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]+	340.201946	183.7
[M+Na]+	362.183888	189.4
[M-H]-	338.187394	189.1
[M+NH4]+	357.228493	194.6
[M+K]+	378.157828	184.6
[M+H-H2O]+	322.191930	173.2
[M+HCOO]-	384.192871	198.6
[M+CH3COO]-	398.208521	213.0
[M+Na-2H]-	360.169336	180.1
[M]+	339.19412142	182.0
[M]-	339.19521858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe