CID 493432

6,5-d]dipyrimidine

Structural Information

Molecular Formula
C15H6Cl4N4O
SMILES
C1=CC=C(C=C1)C2C3=C(N=C(N=C3Cl)Cl)OC4=C2C(=NC(=N4)Cl)Cl
InChI
InChI=1S/C15H6Cl4N4O/c16-10-8-7(6-4-2-1-3-5-6)9-11(17)21-15(19)23-13(9)24-12(8)22-14(18)20-10/h1-5,7H
InChIKey
PRXLDGDGIPTTRB-UHFFFAOYSA-N
Compound name
5,7,11,13-tetrachloro-9-phenyl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.92957 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.93685 180.5
[M+Na]+ 420.91879 193.1
[M-H]- 396.92229 180.4
[M+NH4]+ 415.96339 188.3
[M+K]+ 436.89273 187.2
[M+H-H2O]+ 380.92683 169.6
[M+HCOO]- 442.92777 175.1
[M+CH3COO]- 456.94342 188.3
[M+Na-2H]- 418.90424 184.4
[M]+ 397.92902 184.3
[M]- 397.93012 184.3
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

No patent data available for this compound.