CID 3433

Furafylline

Structural Information

Molecular Formula
C12H12N4O3
SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C
InChI
InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
KGQZGCIVHYLPBH-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

154
References

1401
Patents

260.09094 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09822 155.8
[M+Na]+ 283.08016 169.9
[M-H]- 259.08366 160.0
[M+NH4]+ 278.12476 170.6
[M+K]+ 299.05410 165.9
[M+H-H2O]+ 243.08820 148.0
[M+HCOO]- 305.08914 176.7
[M+CH3COO]- 319.10479 169.2
[M+Na-2H]- 281.06561 159.1
[M]+ 260.09039 161.6
[M]- 260.09149 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe