CID 75358360

1379345-98-8

Structural Information

Molecular Formula

C₇H₄BrN₃O

SMILES

C1=C(C2=NC=NC=C2C(=O)N1)Br

InChI

InChI=1S/C7H4BrN3O/c8-5-2-10-7(12)4-1-9-3-11-6(4)5/h1-3H,(H,10,12)

InChIKey

CUJNMOCHMSXKKC-UHFFFAOYSA-N

Compound name

8-bromo-6H-pyrido[4,3-d]pyrimidin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 224.95377 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]+	225.96105	133.6
[M+Na]+	247.94299	147.8
[M-H]-	223.94649	136.4
[M+NH4]+	242.98759	152.3
[M+K]+	263.91693	135.7
[M+H-H2O]+	207.95103	133.0
[M+HCOO]-	269.95197	151.6
[M+CH3COO]-	283.96762	148.6
[M+Na-2H]-	245.92844	145.3
[M]+	224.95322	151.6
[M]-	224.95432	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe