CID 135415735

Nsc604979

Structural Information

Molecular Formula

C₁₀H₇BrN₄O₃

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC(=N2)N)Br

InChI

InChI=1S/C10H7BrN4O3/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(4-5)15(17)18/h1-4H,(H3,12,13,14,16)

InChIKey

FTRWXOPDEGKEOI-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-(3-nitrophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 309.97015 Da
Monoisotopic Mass: 1.1
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]+	310.977426	154.5
[M+Na]+	332.959368	165.8
[M-H]-	308.962874	160.4
[M+NH4]+	328.003973	168.5
[M+K]+	348.933308	148.9
[M+H-H2O]+	292.967410	155.9
[M+HCOO]-	354.968351	175.2
[M+CH3COO]-	368.984001	193.9
[M+Na-2H]-	330.944816	163.2
[M]+	309.96960142	169.9
[M]-	309.97069858	169.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.