CID 6448977

(e)-8-(4-methoxy-2,5-dimethylstyryl)theophylline

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CC1=CC(=C(C=C1OC)C)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H20N4O3/c1-10-9-13(25-5)11(2)8-12(10)6-7-14-19-15-16(20-14)21(3)18(24)22(4)17(15)23/h6-9H,1-5H3,(H,19,20)/b7-6+
InChIKey
HAJJYCHOZCRMRG-VOTSOKGWSA-N
Compound name
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

340.15353 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 183.4
[M+Na]+ 363.14275 199.4
[M+NH4]+ 358.18735 188.0
[M+K]+ 379.11669 194.5
[M-H]- 339.14625 184.3
[M+Na-2H]- 361.12820 188.0
[M]+ 340.15298 185.8
[M]- 340.15408 185.8
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