CID 322480

32496-15-4

Structural Information

Molecular Formula
C13H10ClN5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC=C(C=C3)Cl)[O-])C
InChI
InChI=1S/C13H10ClN5O3/c1-17-12(20)9-11(15-13(17)21)18(2)16-10(19(9)22)7-3-5-8(14)6-4-7/h3-6H,1-2H3
InChIKey
FCHMPTHHYWWGLD-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,6-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

319.0472 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05448 172.3
[M+Na]+ 342.03642 185.9
[M-H]- 318.03992 173.4
[M+NH4]+ 337.08102 181.1
[M+K]+ 358.01036 174.2
[M+H-H2O]+ 302.04446 166.4
[M+HCOO]- 364.04540 184.4
[M+CH3COO]- 378.06105 197.7
[M+Na-2H]- 340.02187 180.1
[M]+ 319.04665 175.0
[M]- 319.04775 175.0
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