CID 216341

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

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(C)C3=CC=CC=C3
InChI
InChI=1S/C17H21N5O2/c1-19(13-8-5-4-6-9-13)10-7-11-22-12-18-15-14(22)16(23)21(3)17(24)20(15)2/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKey
KKHFRAFPESRGGD-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-(N-methylanilino)propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28146
Patents

327.16953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 178.0
[M+Na]+ 350.15875 189.6
[M-H]- 326.16225 183.1
[M+NH4]+ 345.20335 190.4
[M+K]+ 366.13269 184.6
[M+H-H2O]+ 310.16679 167.4
[M+HCOO]- 372.16773 200.0
[M+CH3COO]- 386.18338 216.0
[M+Na-2H]- 348.14420 181.7
[M]+ 327.16898 184.9
[M]- 327.17008 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe