CID 99978874

857225-57-1

Structural Information

Molecular Formula

C₆H₅ClN₄O

SMILES

C1C(=O)NC2=C(N1)N=CN=C2Cl

InChI

InChI=1S/C6H5ClN4O/c7-5-4-6(10-2-9-5)8-1-3(12)11-4/h2H,1H2,(H,11,12)(H,8,9,10)

InChIKey

OVLVTUVCSHLNGY-UHFFFAOYSA-N

Compound name

4-chloro-7,8-dihydro-5H-pteridin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.01518 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]+	185.022456	135.9
[M+Na]+	207.004398	146.0
[M-H]-	183.007904	132.1
[M+NH4]+	202.049003	150.8
[M+K]+	222.978338	140.2
[M+H-H2O]+	167.012440	128.3
[M+HCOO]-	229.013381	145.7
[M+CH3COO]-	243.029031	146.8
[M+Na-2H]-	204.989846	143.9
[M]+	184.01463142	132.2
[M]-	184.01572858	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.