CID 3040555

1h-purine-2,6-dione, 3,7-dihydro-8-(aminomethyl)-1,3-dimethyl-7-(phenylmethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₅H₁₇N₅O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN)CC3=CC=CC=C3

InChI

InChI=1S/C15H17N5O2/c1-18-13-12(14(21)19(2)15(18)22)20(11(8-16)17-13)9-10-6-4-3-5-7-10/h3-7H,8-9,16H2,1-2H3

InChIKey

RLSKDRLCTUFRFM-UHFFFAOYSA-N

Compound name

8-(aminomethyl)-7-benzyl-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.1382 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]+	300.145476	170.9
[M+Na]+	322.127418	184.3
[M-H]-	298.130924	174.9
[M+NH4]+	317.172023	183.9
[M+K]+	338.101358	177.9
[M+H-H2O]+	282.135460	161.2
[M+HCOO]-	344.136401	192.4
[M+CH3COO]-	358.152051	182.9
[M+Na-2H]-	320.112866	174.4
[M]+	299.13765142	175.4
[M]-	299.13874858	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.