CID 90018

23146-06-7

Structural Information

Molecular Formula

C₁₀H₁₃BrN₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCBr

InChI

InChI=1S/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

InChIKey

IXYPCFPAFIVIGP-UHFFFAOYSA-N

Compound name

7-(3-bromopropyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 300.0222 Da
Monoisotopic Mass: 0.6
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]+	301.02948	152.8
[M+Na]+	323.01142	169.8
[M-H]-	299.01492	156.6
[M+NH4]+	318.05602	170.7
[M+K]+	338.98536	157.7
[M+H-H2O]+	283.01946	151.6
[M+HCOO]-	345.02040	172.3
[M+CH3COO]-	359.03605	200.3
[M+Na-2H]-	320.99687	159.5
[M]+	300.02165	177.6
[M]-	300.02275	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe