CID 460762

3-(3,4-dichlorophenyl)-1-methyl-4-oxido-6-phenyl-pyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione

Structural Information

Molecular Formula
C18H11Cl2N5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC(=C(C=C3)Cl)Cl)[O-])C4=CC=CC=C4
InChI
InChI=1S/C18H11Cl2N5O3/c1-23-16-14(17(26)24(18(27)21-16)11-5-3-2-4-6-11)25(28)15(22-23)10-7-8-12(19)13(20)9-10/h2-9H,1H3
InChIKey
JYWZBZMFNKBKRK-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-1-methyl-4-oxido-6-phenylpyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.0239 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.03118 195.7
[M+Na]+ 438.01312 208.2
[M-H]- 414.01662 198.5
[M+NH4]+ 433.05772 200.3
[M+K]+ 453.98706 195.0
[M+H-H2O]+ 398.02116 187.4
[M+HCOO]- 460.02210 201.6
[M+CH3COO]- 474.03775 214.0
[M+Na-2H]- 435.99857 201.3
[M]+ 415.02335 198.8
[M]- 415.02445 198.8
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.