CID 46838833

[fe(h2l2)cl.(h2o)2].2cl.3h2o

Structural Information

Molecular Formula
C18H13N3O7
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)O)C(=O)C3=CN4C(=CC(=O)NC4=O)N=C3
InChI
InChI=1S/C18H13N3O7/c1-26-15-9-3-4-28-16(9)17(27-2)14(24)12(15)13(23)8-6-19-10-5-11(22)20-18(25)21(10)7-8/h3-7,24H,1-2H3,(H,20,22,25)
InChIKey
DAJCPXAFHVGZDE-UHFFFAOYSA-N
Compound name
3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-carbonyl)pyrimido[1,2-c]pyrimidine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.07535 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08263 184.7
[M+Na]+ 406.06457 197.3
[M-H]- 382.06807 189.9
[M+NH4]+ 401.10917 193.6
[M+K]+ 422.03851 193.9
[M+H-H2O]+ 366.07261 175.6
[M+HCOO]- 428.07355 201.6
[M+CH3COO]- 442.08920 195.6
[M+Na-2H]- 404.05002 188.5
[M]+ 383.07480 193.2
[M]- 383.07590 193.2
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.