CID 942223

476481-54-6

Structural Information

Molecular Formula
C16H19N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCO
InChI
InChI=1S/C16H19N5O3/c1-19(10-11-6-4-3-5-7-11)15-17-13-12(21(15)8-9-22)14(23)18-16(24)20(13)2/h3-7,22H,8-10H2,1-2H3,(H,18,23,24)
InChIKey
GULIQMSZDYWHHK-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1488 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 176.6
[M+Na]+ 352.13802 187.6
[M-H]- 328.14152 179.4
[M+NH4]+ 347.18262 187.4
[M+K]+ 368.11196 181.9
[M+H-H2O]+ 312.14606 166.8
[M+HCOO]- 374.14700 196.2
[M+CH3COO]- 388.16265 210.6
[M+Na-2H]- 350.12347 180.3
[M]+ 329.14825 181.0
[M]- 329.14935 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.