CID 16728877

Chembl234405

Structural Information

Molecular Formula

C₁₇H₁₈N₆O₂

SMILES

CC1=CC=CC=C1CNC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C

InChI

InChI=1S/C17H18N6O2/c1-11-6-4-5-7-14(11)10-19-17-20-12(2)15(23(24)25)16(21-17)22-9-8-18-13(22)3/h4-9H,10H2,1-3H3,(H,19,20,21)

InChIKey

FDUJCYYWLPIHSV-UHFFFAOYSA-N

Compound name

4-methyl-6-(2-methylimidazol-1-yl)-N-[(2-methylphenyl)methyl]-5-nitropyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.1491 Da
Monoisotopic Mass: 3.1
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]+	339.156376	179.2
[M+Na]+	361.138318	187.1
[M-H]-	337.141824	185.1
[M+NH4]+	356.182923	188.0
[M+K]+	377.112258	177.3
[M+H-H2O]+	321.146360	172.2
[M+HCOO]-	383.147301	201.1
[M+CH3COO]-	397.162951	209.8
[M+Na-2H]-	359.123766	184.8
[M]+	338.14855142	178.9
[M]-	338.14964858	178.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.