CID 69247807

853298-46-1

Structural Information

Molecular Formula

C₁₀H₈N₄O₃

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=NC(=NC=C2)N

InChI

InChI=1S/C10H8N4O3/c11-10-12-6-5-9(13-10)17-8-3-1-7(2-4-8)14(15)16/h1-6H,(H2,11,12,13)

InChIKey

IWJNMSWNXYOZAQ-UHFFFAOYSA-N

Compound name

4-(4-nitrophenoxy)pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 232.05965 Da
Monoisotopic Mass: 1.5
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]+	233.06693	145.5
[M+Na]+	255.04887	153.0
[M-H]-	231.05237	149.8
[M+NH4]+	250.09347	159.0
[M+K]+	271.02281	146.0
[M+H-H2O]+	215.05691	141.0
[M+HCOO]-	277.05785	170.2
[M+CH3COO]-	291.07350	185.3
[M+Na-2H]-	253.03432	155.5
[M]+	232.05910	143.3
[M]-	232.06020	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe