CID 392195

Nsc692328

Structural Information

Molecular Formula
C17H14BrN5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C=C(C(=O)N(C3=N2)CC4=CC=CC=C4)Br
InChI
InChI=1S/C17H14BrN5O3/c1-20-13-12(15(25)21(2)17(20)26)22-9-11(18)14(24)23(16(22)19-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
MRJUCPQTMKHNQF-UHFFFAOYSA-N
Compound name
9-benzyl-7-bromo-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.028 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.03528 185.6
[M+Na]+ 438.01722 203.3
[M-H]- 414.02072 192.7
[M+NH4]+ 433.06182 198.1
[M+K]+ 453.99116 189.8
[M+H-H2O]+ 398.02526 182.6
[M+HCOO]- 460.02620 202.3
[M+CH3COO]- 474.04185 198.7
[M+Na-2H]- 436.00267 190.7
[M]+ 415.02745 210.7
[M]- 415.02855 210.7
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.