CID 22780

6320-10-1

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₃

SMILES

CN1C2=C(N=C1NCCO)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C10H15N5O3/c1-13-6-7(12-9(13)11-4-5-16)14(2)10(18)15(3)8(6)17/h16H,4-5H2,1-3H3,(H,11,12)

InChIKey

AWJFREKYPJBFBG-UHFFFAOYSA-N

Compound name

8-(2-hydroxyethylamino)-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 253.1175 Da
Monoisotopic Mass: -0.4
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]+	254.12478	156.0
[M+Na]+	276.10672	169.7
[M-H]-	252.11022	156.2
[M+NH4]+	271.15132	170.9
[M+K]+	292.08066	165.5
[M+H-H2O]+	236.11476	148.3
[M+HCOO]-	298.11570	177.2
[M+CH3COO]-	312.13135	197.3
[M+Na-2H]-	274.09217	160.5
[M]+	253.11695	161.9
[M]-	253.11805	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe