CID 3063551

Brn 5633493

Structural Information

Molecular Formula
C14H11BrN4O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C14H11BrN4O5/c1-18-11-10(12(23)17-14(18)24)19(13(15)16-11)5-9(22)6-2-3-7(20)8(21)4-6/h2-4,20-21H,5H2,1H3,(H,17,23,24)
InChIKey
QPDOTAVAZRSBRD-UHFFFAOYSA-N
Compound name
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.99127 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.99855 174.2
[M+Na]+ 416.98049 189.2
[M-H]- 392.98399 178.0
[M+NH4]+ 412.02509 185.6
[M+K]+ 432.95443 176.0
[M+H-H2O]+ 376.98853 172.5
[M+HCOO]- 438.98947 188.8
[M+CH3COO]- 453.00512 210.3
[M+Na-2H]- 414.96594 177.4
[M]+ 393.99072 196.0
[M]- 393.99182 196.0
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

No patent data available for this compound.