CID 135468844

1020252-00-9

Structural Information

Molecular Formula
C18H11ClN6O4
SMILES
C1=CC=C(C(=C1)C2=NC3=C(N(C(=O)N=C3C(=O)N2)C4=CC=C(C=C4)Cl)N)[N+](=O)[O-]
InChI
InChI=1S/C18H11ClN6O4/c19-9-5-7-10(8-6-9)24-15(20)13-14(22-18(24)27)17(26)23-16(21-13)11-3-1-2-4-12(11)25(28)29/h1-8H,20H2,(H,21,23,26)
InChIKey
HASNZCZPIMDDOD-UHFFFAOYSA-N
Compound name
4-amino-3-(4-chlorophenyl)-6-(2-nitrophenyl)-7H-pyrimido[5,4-d]pyrimidine-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.05304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06032 192.4
[M+Na]+ 433.04226 202.3
[M-H]- 409.04576 197.3
[M+NH4]+ 428.08686 196.8
[M+K]+ 449.01620 189.9
[M+H-H2O]+ 393.05030 185.0
[M+HCOO]- 455.05124 206.1
[M+CH3COO]- 469.06689 217.3
[M+Na-2H]- 431.02771 200.1
[M]+ 410.05249 192.1
[M]- 410.05359 192.1
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.