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]+ 330.156076 176.6
[M+Na]+ 352.138018 187.6
[M-H]- 328.141524 179.4
[M+NH4]+ 347.182623 187.4
[M+K]+ 368.111958 181.9
[M+H-H2O]+ 312.146060 166.8
[M+HCOO]- 374.147001 196.2
[M+CH3COO]- 388.162651 210.6
[M+Na-2H]- 350.123466 180.3
[M]+ 329.14825142 181.0
[M]- 329.14934858 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.