CID 86634909

943995-32-2

Structural Information

Molecular Formula

C₆H₄ClN₃O₂

SMILES

C1C(=O)NC2=NC(=NC=C2O1)Cl

InChI

InChI=1S/C6H4ClN3O2/c7-6-8-1-3-5(10-6)9-4(11)2-12-3/h1H,2H2,(H,8,9,10,11)

InChIKey

BJFLSQFORMFAAP-UHFFFAOYSA-N

Compound name

2-chloro-8H-pyrimido[5,4-b][1,4]oxazin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 184.9992 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]+	186.00648	133.3
[M+Na]+	207.98842	143.8
[M-H]-	183.99192	133.0
[M+NH4]+	203.03302	149.0
[M+K]+	223.96236	140.6
[M+H-H2O]+	167.99646	126.0
[M+HCOO]-	229.99740	145.2
[M+CH3COO]-	244.01305	145.7
[M+Na-2H]-	205.97387	142.4
[M]+	184.99865	133.0
[M]-	184.99975	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe