CID 135441739

2,6-diamino-5-chloropyrimidin-4-ol

Structural Information

Molecular Formula

C₄H₅ClN₄O

SMILES

C1(=C(N=C(NC1=O)N)N)Cl

InChI

InChI=1S/C4H5ClN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)

InChIKey

SUZZQYKVSMFOML-UHFFFAOYSA-N

Compound name

2,4-diamino-5-chloro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 160.01518 Da
Monoisotopic Mass: -0.9
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]+	161.022456	128.7
[M+Na]+	183.004398	139.9
[M-H]-	159.007904	128.5
[M+NH4]+	178.049003	146.6
[M+K]+	198.978338	135.2
[M+H-H2O]+	143.012440	123.0
[M+HCOO]-	205.013381	147.3
[M+CH3COO]-	219.029031	176.3
[M+Na-2H]-	180.989846	134.8
[M]+	160.01463142	126.1
[M]-	160.01572858	126.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe