CID 6164889

8-(benzyl(me)amino)-7-(3-chloro-2-butenyl)-3-me-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H20ClN5O2
SMILES
C/C(=C/CN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)NC2=O)C)/Cl
InChI
InChI=1S/C18H20ClN5O2/c1-12(19)9-10-24-14-15(23(3)18(26)21-16(14)25)20-17(24)22(2)11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,21,25,26)/b12-9-
InChIKey
UYOVLKROODPSRT-XFXZXTDPSA-N
Compound name
8-[benzyl(methyl)amino]-7-[(Z)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13055 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13783 187.6
[M+Na]+ 396.11977 199.0
[M-H]- 372.12327 191.1
[M+NH4]+ 391.16437 198.1
[M+K]+ 412.09371 191.6
[M+H-H2O]+ 356.12781 177.6
[M+HCOO]- 418.12875 202.3
[M+CH3COO]- 432.14440 219.6
[M+Na-2H]- 394.10522 188.9
[M]+ 373.13000 193.8
[M]- 373.13110 193.8
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.