CID 985480

Oprea1_116346

Structural Information

Molecular Formula
C16H15BrN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)CC=C)N(C(=N2)Br)CC3=CC=CC=C3
InChI
InChI=1S/C16H15BrN4O2/c1-3-9-20-14(22)12-13(19(2)16(20)23)18-15(17)21(12)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3
InChIKey
PKQJWRKAOCRZPY-UHFFFAOYSA-N
Compound name
7-benzyl-8-bromo-3-methyl-1-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.03784 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.04512 174.7
[M+Na]+ 397.02706 191.0
[M-H]- 373.03056 181.5
[M+NH4]+ 392.07166 189.3
[M+K]+ 413.00100 177.1
[M+H-H2O]+ 357.03510 172.3
[M+HCOO]- 419.03604 193.6
[M+CH3COO]- 433.05169 188.5
[M+Na-2H]- 395.01251 179.5
[M]+ 374.03729 198.7
[M]- 374.03839 198.7
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.