CID 216340

1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-(methylphenylamino)ethyl)-

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)C3=CC=CC=C3
InChI
InChI=1S/C16H19N5O2/c1-18(12-7-5-4-6-8-12)9-10-21-11-17-14-13(21)15(22)20(3)16(23)19(14)2/h4-8,11H,9-10H2,1-3H3
InChIKey
DJMOXMNDXFFONV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(N-methylanilino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7392
Patents

313.15387 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 173.5
[M+Na]+ 336.14309 185.6
[M-H]- 312.14659 178.8
[M+NH4]+ 331.18769 186.4
[M+K]+ 352.11703 180.7
[M+H-H2O]+ 296.15113 163.1
[M+HCOO]- 358.15207 195.8
[M+CH3COO]- 372.16772 213.0
[M+Na-2H]- 334.12854 177.7
[M]+ 313.15332 180.1
[M]- 313.15442 180.1
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

patents stripe