CID 322482

60026-35-9

Structural Information

Molecular Formula
C15H16N6O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C(=N1)C3=CC=C(C=C3)N(C)C)[O-])C
InChI
InChI=1S/C15H16N6O3/c1-18(2)10-7-5-9(6-8-10)12-17-20(4)13-11(21(12)24)14(22)19(3)15(23)16-13/h5-8H,1-4H3
InChIKey
ILVOJIZQNHJCFD-UHFFFAOYSA-N
Compound name
3-[4-(dimethylamino)phenyl]-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

0
References

0
Patents

328.1284 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13568 178.7
[M+Na]+ 351.11762 190.5
[M-H]- 327.12112 181.7
[M+NH4]+ 346.16222 186.7
[M+K]+ 367.09156 180.4
[M+H-H2O]+ 311.12566 172.0
[M+HCOO]- 373.12660 196.5
[M+CH3COO]- 387.14225 208.0
[M+Na-2H]- 349.10307 186.4
[M]+ 328.12785 180.8
[M]- 328.12895 180.8
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.