CID 6448801

(e)-8-(3-bromo-4-methoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C20H23BrN4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C20H23BrN4O3/c1-4-10-24-18-17(19(26)25(11-5-2)20(24)27)22-16(23-18)9-7-13-6-8-15(28-3)14(21)12-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,23)/b9-7+
InChIKey
ZHAMJBDOFNMBFM-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

446.09534 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.10262 195.8
[M+Na]+ 469.08456 210.3
[M-H]- 445.08806 200.9
[M+NH4]+ 464.12916 207.0
[M+K]+ 485.05850 195.5
[M+H-H2O]+ 429.09260 192.7
[M+HCOO]- 491.09354 211.9
[M+CH3COO]- 505.10919 224.8
[M+Na-2H]- 467.07001 197.4
[M]+ 446.09479 220.7
[M]- 446.09589 220.7
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