CID 1124813

332904-76-4

Structural Information

Molecular Formula
C19H24N6O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCNCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H24N6O2/c1-13-4-6-14(7-5-13)12-25-15-16(22(2)19(27)23(3)17(15)26)21-18(25)24-10-8-20-9-11-24/h4-7,20H,8-12H2,1-3H3
InChIKey
NMRONBQQOFJQMI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

368.19608 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20336 195.0
[M+Na]+ 391.18530 206.1
[M-H]- 367.18880 197.6
[M+NH4]+ 386.22990 201.5
[M+K]+ 407.15924 197.5
[M+H-H2O]+ 351.19334 182.9
[M+HCOO]- 413.19428 207.1
[M+CH3COO]- 427.20993 203.1
[M+Na-2H]- 389.17075 194.2
[M]+ 368.19553 195.0
[M]- 368.19663 195.0
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

patents stripe