CID 6448896

(e)-8-(3-bromo-4-methoxystyryl)theophylline

Structural Information

Molecular Formula
C16H15BrN4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C16H15BrN4O3/c1-20-14-13(15(22)21(2)16(20)23)18-12(19-14)7-5-9-4-6-11(24-3)10(17)8-9/h4-8H,1-3H3,(H,18,19)/b7-5+
InChIKey
HOKQBIATLCKFPM-FNORWQNLSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

390.03275 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04003 178.2
[M+Na]+ 413.02197 194.6
[M-H]- 389.02547 184.1
[M+NH4]+ 408.06657 191.7
[M+K]+ 428.99591 180.5
[M+H-H2O]+ 373.03001 176.0
[M+HCOO]- 435.03095 195.8
[M+CH3COO]- 449.04660 214.0
[M+Na-2H]- 411.00742 181.9
[M]+ 390.03220 202.0
[M]- 390.03330 202.0
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

patents stripe