CID 2738510

Mls000859789

Structural Information

Molecular Formula

C₁₄H₁₈N₆O

SMILES

CC1=CC(=NN1C)C(=O)N2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C14H18N6O/c1-11-10-12(17-18(11)2)13(21)19-6-8-20(9-7-19)14-15-4-3-5-16-14/h3-5,10H,6-9H2,1-2H3

InChIKey

BQMKERCCBNEQPA-UHFFFAOYSA-N

Compound name

(1,5-dimethylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 286.1542 Da
Monoisotopic Mass: 0.6
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]+	287.161476	170.3
[M+Na]+	309.143418	177.9
[M-H]-	285.146924	172.0
[M+NH4]+	304.188023	179.0
[M+K]+	325.117358	173.0
[M+H-H2O]+	269.151460	158.0
[M+HCOO]-	331.152401	183.5
[M+CH3COO]-	345.168051	179.1
[M+Na-2H]-	307.128866	171.0
[M]+	286.15365142	167.4
[M]-	286.15474858	167.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.