CID 4583626

141266-44-6

Structural Information

Molecular Formula
C15H9ClN4O6
SMILES
C1=CC2=C(C=C1Cl)C(C3=C(O2)NC(=O)NC3=O)C4C(=O)NC(=O)NC4=O
InChI
InChI=1S/C15H9ClN4O6/c16-4-1-2-6-5(3-4)7(8-10(21)17-14(24)18-11(8)22)9-12(23)19-15(25)20-13(9)26-6/h1-3,7-8H,(H2,19,20,23,25)(H2,17,18,21,22,24)
InChIKey
GGEVZGGAQHNWQN-UHFFFAOYSA-N
Compound name
5-(7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

376.02106 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.02834 184.3
[M+Na]+ 399.01028 195.5
[M-H]- 375.01378 183.7
[M+NH4]+ 394.05488 189.6
[M+K]+ 414.98422 188.0
[M+H-H2O]+ 359.01832 175.2
[M+HCOO]- 421.01926 186.6
[M+CH3COO]- 435.03491 191.6
[M+Na-2H]- 396.99573 186.5
[M]+ 376.02051 181.7
[M]- 376.02161 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe