CID 4601487

7-((4-cl-phenoxy)me)-1-me-6,7-dihydro(1,3)oxazolo(2,3-f)purine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C15H13ClN4O4
SMILES
CN1C2=C(C(=O)NC1=O)N3CC(OC3=N2)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C15H13ClN4O4/c1-19-12-11(13(21)18-14(19)22)20-6-10(24-15(20)17-12)7-23-9-4-2-8(16)3-5-9/h2-5,10H,6-7H2,1H3,(H,18,21,22)
InChIKey
YUKBQZBKWAMWGK-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenoxy)methyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.06253 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06981 176.8
[M+Na]+ 371.05175 190.9
[M-H]- 347.05525 181.5
[M+NH4]+ 366.09635 189.6
[M+K]+ 387.02569 185.4
[M+H-H2O]+ 331.05979 168.5
[M+HCOO]- 393.06073 190.1
[M+CH3COO]- 407.07638 188.4
[M+Na-2H]- 369.03720 178.8
[M]+ 348.06198 184.7
[M]- 348.06308 184.7
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.