CID 6476820

Chembl300434

Structural Information

Molecular Formula
C13H11ClN4O4
SMILES
COC\1=C(C(=O)O/C1=C\CN2C=NC3=C2N=CN=C3Cl)OC
InChI
InChI=1S/C13H11ClN4O4/c1-20-9-7(22-13(19)10(9)21-2)3-4-18-6-17-8-11(14)15-5-16-12(8)18/h3,5-6H,4H2,1-2H3/b7-3-
InChIKey
UZHRNXUQTBSVKL-CLTKARDFSA-N
Compound name
(5Z)-5-[2-(6-chloropurin-9-yl)ethylidene]-3,4-dimethoxyfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.04688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05416 169.8
[M+Na]+ 345.03610 183.1
[M-H]- 321.03960 174.3
[M+NH4]+ 340.08070 183.2
[M+K]+ 361.01004 179.3
[M+H-H2O]+ 305.04414 161.2
[M+HCOO]- 367.04508 185.6
[M+CH3COO]- 381.06073 182.1
[M+Na-2H]- 343.02155 171.5
[M]+ 322.04633 179.2
[M]- 322.04743 179.2
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

No patent data available for this compound.