CID 979676

8-bromo-1,3-dimethyl-7-(3-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula

C₁₅H₁₅BrN₄O₂

SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C15H15BrN4O2/c1-9-5-4-6-10(7-9)8-20-11-12(17-14(20)16)18(2)15(22)19(3)13(11)21/h4-7H,8H2,1-3H3

InChIKey

GYNQESGMMLQLIR-UHFFFAOYSA-N

Compound name

8-bromo-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.03784 Da
Monoisotopic Mass: 2.6
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]+	363.045116	171.7
[M+Na]+	385.027058	188.9
[M-H]-	361.030564	178.9
[M+NH4]+	380.071663	187.0
[M+K]+	401.000998	175.8
[M+H-H2O]+	345.035100	169.5
[M+HCOO]-	407.036041	190.6
[M+CH3COO]-	421.051691	186.0
[M+Na-2H]-	383.012506	176.2
[M]+	362.03729142	196.3
[M]-	362.03838858	196.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.