CID 460761

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

Structural Information

Molecular Formula
C18H12ClN5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC=C(C=C3)Cl)[O-])C4=CC=CC=C4
InChI
InChI=1S/C18H12ClN5O3/c1-22-16-14(24(27)15(21-22)11-7-9-12(19)10-8-11)17(25)23(18(26)20-16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
UZAQXKFBJUUXDG-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-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

381.06287 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07015 191.1
[M+Na]+ 404.05209 203.0
[M-H]- 380.05559 194.7
[M+NH4]+ 399.09669 196.3
[M+K]+ 420.02603 189.7
[M+H-H2O]+ 364.06013 182.5
[M+HCOO]- 426.06107 202.2
[M+CH3COO]- 440.07672 208.8
[M+Na-2H]- 402.03754 198.3
[M]+ 381.06232 192.6
[M]- 381.06342 192.6
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.