CID 3078685

122113-35-3

Structural Information

Molecular Formula

C₁₈H₂₁N₅O₂

SMILES

CN1C(=O)CC2=CN=C(N=C21)N3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C18H21N5O2/c1-21-16(24)11-13-12-19-18(20-17(13)21)23-9-7-22(8-10-23)14-3-5-15(25-2)6-4-14/h3-6,12H,7-11H2,1-2H3

InChIKey

HPLSSJSSANQXIA-UHFFFAOYSA-N

Compound name

2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.16953 Da
Monoisotopic Mass: 1.6
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]+	340.176806	184.9
[M+Na]+	362.158748	192.8
[M-H]-	338.162254	188.6
[M+NH4]+	357.203353	193.9
[M+K]+	378.132688	186.7
[M+H-H2O]+	322.166790	172.4
[M+HCOO]-	384.167731	197.5
[M+CH3COO]-	398.183381	193.3
[M+Na-2H]-	360.144196	184.8
[M]+	339.16898142	182.9
[M]-	339.17007858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.