CID 231144

4,6-diamino-5-nitropyrimidine

Structural Information

Molecular Formula

C₄H₅N₅O₂

SMILES

C1=NC(=C(C(=N1)N)[N+](=O)[O-])N

InChI

InChI=1S/C4H5N5O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H,(H4,5,6,7,8)

InChIKey

KUCFBGFPXUXWBQ-UHFFFAOYSA-N

Compound name

5-nitropyrimidine-4,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 54
Patents: 155.04433 Da
Monoisotopic Mass: 0.4
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]+	156.05161	124.2
[M+Na]+	178.03355	132.7
[M-H]-	154.03705	125.4
[M+NH4]+	173.07815	140.9
[M+K]+	194.00749	127.0
[M+H-H2O]+	138.04159	121.6
[M+HCOO]-	200.04253	149.9
[M+CH3COO]-	214.05818	173.3
[M+Na-2H]-	176.01900	134.0
[M]+	155.04378	119.3
[M]-	155.04488	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe