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

12
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 182.9
[M+Na]+ 363.14275 197.3
[M-H]- 339.14625 186.4
[M+NH4]+ 358.18735 194.6
[M+K]+ 379.11669 190.0
[M+H-H2O]+ 323.15079 173.8
[M+HCOO]- 385.15173 201.7
[M+CH3COO]- 399.16738 213.0
[M+Na-2H]- 361.12820 183.4
[M]+ 340.15298 189.6
[M]- 340.15408 189.6
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