CID 322477

42285-69-8

Structural Information

Molecular Formula
C13H9Cl2N5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC(=C(C=C3)Cl)Cl)C
InChI
InChI=1S/C13H9Cl2N5O2/c1-19-12(21)9-11(17-13(19)22)20(2)18-10(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
InChIKey
WXPVEFQJXLQDFO-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

337.01334 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.02062 172.4
[M+Na]+ 360.00256 188.0
[M-H]- 336.00606 174.0
[M+NH4]+ 355.04716 182.3
[M+K]+ 375.97650 180.2
[M+H-H2O]+ 320.01060 162.0
[M+HCOO]- 382.01154 180.3
[M+CH3COO]- 396.02719 183.2
[M+Na-2H]- 357.98801 177.2
[M]+ 337.01279 179.0
[M]- 337.01389 179.0
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