CID 6062002

(e)-8-(3,4-methylenedioxystyryl)theophylline

Structural Information

Molecular Formula
C16H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C16H14N4O4/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)6-4-9-3-5-10-11(7-9)24-8-23-10/h3-7H,8H2,1-2H3,(H,17,18)/b6-4+
InChIKey
AVFMEQZKKIUQAF-GQCTYLIASA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

326.1015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10878 175.4
[M+Na]+ 349.09072 189.2
[M-H]- 325.09422 180.9
[M+NH4]+ 344.13532 187.0
[M+K]+ 365.06466 184.8
[M+H-H2O]+ 309.09876 167.4
[M+HCOO]- 371.09970 192.4
[M+CH3COO]- 385.11535 187.2
[M+Na-2H]- 347.07617 177.4
[M]+ 326.10095 181.5
[M]- 326.10205 181.5
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

patents stripe