CID 460749

Mls000523518

Structural Information

Molecular Formula
C13H10ClN5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C13H10ClN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
InChIKey
UCEGDYDPOSBUTP-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

5
Patents

303.0523 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05958 168.6
[M+Na]+ 326.04152 183.5
[M-H]- 302.04502 170.8
[M+NH4]+ 321.08612 179.2
[M+K]+ 342.01546 176.1
[M+H-H2O]+ 286.04956 157.9
[M+HCOO]- 348.05050 181.7
[M+CH3COO]- 362.06615 180.0
[M+Na-2H]- 324.02697 174.9
[M]+ 303.05175 173.9
[M]- 303.05285 173.9
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.