CID 6448891

155271-45-7

Structural Information

Molecular Formula
C18H19ClN4O4
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=C(C(=C(C=C3)OC)OC)Cl
InChI
InChI=1S/C18H19ClN4O4/c1-21-12(20-16-14(21)17(24)23(3)18(25)22(16)2)9-7-10-6-8-11(26-4)15(27-5)13(10)19/h6-9H,1-5H3/b9-7+
InChIKey
XZZJJXPBIPVGCJ-VQHVLOKHSA-N
Compound name
8-[(E)-2-(2-chloro-3,4-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

390.1095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11678 190.6
[M+Na]+ 413.09872 206.4
[M-H]- 389.10222 195.4
[M+NH4]+ 408.14332 201.8
[M+K]+ 429.07266 199.5
[M+H-H2O]+ 373.10676 181.3
[M+HCOO]- 435.10770 206.2
[M+CH3COO]- 449.12335 222.3
[M+Na-2H]- 411.08417 190.4
[M]+ 390.10895 202.7
[M]- 390.11005 202.7
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