CID 136219115

5-chloro-7h-pyrrolo[2,3-d]pyrimidin-4-ol

Structural Information

Molecular Formula

C₆H₄ClN₃O

SMILES

C1=C(C2=C(N1)N=CNC2=O)Cl

InChI

InChI=1S/C6H4ClN3O/c7-3-1-8-5-4(3)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)

InChIKey

ZRMBIXYBRSNBOI-UHFFFAOYSA-N

Compound name

5-chloro-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 169.00429 Da
Monoisotopic Mass: 0.5
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]+	170.01157	128.3
[M+Na]+	191.99351	141.5
[M-H]-	167.99701	127.2
[M+NH4]+	187.03811	147.5
[M+K]+	207.96745	135.5
[M+H-H2O]+	152.00155	122.1
[M+HCOO]-	214.00249	144.7
[M+CH3COO]-	228.01814	142.0
[M+Na-2H]-	189.97896	136.6
[M]+	169.00374	129.3
[M]-	169.00484	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe