CID 57659203

37527-48-3

Structural Information

Molecular Formula

C₅H₃ClN₄O

SMILES

C1=NC2=C(C(=N1)Cl)NC(=O)N2

InChI

InChI=1S/C5H3ClN4O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H2,7,8,9,10,11)

InChIKey

DCOLIWSXJIHGOF-UHFFFAOYSA-N

Compound name

6-chloro-7,9-dihydropurin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 169.99954 Da
Monoisotopic Mass: 0.1
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]+	171.006816	128.5
[M+Na]+	192.988758	142.0
[M-H]-	168.992264	126.1
[M+NH4]+	188.033363	146.2
[M+K]+	208.962698	136.2
[M+H-H2O]+	152.996800	121.5
[M+HCOO]-	214.997741	143.7
[M+CH3COO]-	229.013391	141.8
[M+Na-2H]-	190.974206	137.1
[M]+	169.99899142	129.5
[M]-	170.00008858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe