CID 135408764

6312-72-7

Structural Information

Molecular Formula

C₄H₅BrN₄O

SMILES

C1(=C(N=C(NC1=O)N)N)Br

InChI

InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)

InChIKey

NLKHCTSHGBTJTH-UHFFFAOYSA-N

Compound name

2,4-diamino-5-bromo-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 39
Patents: 203.96468 Da
Monoisotopic Mass: -0.9
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]+	204.97196	129.3
[M+Na]+	226.95390	142.4
[M-H]-	202.95740	131.8
[M+NH4]+	221.99850	148.0
[M+K]+	242.92784	129.8
[M+H-H2O]+	186.96194	127.8
[M+HCOO]-	248.96288	149.9
[M+CH3COO]-	262.97853	183.1
[M+Na-2H]-	224.93935	137.0
[M]+	203.96413	143.5
[M]-	203.96523	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe