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

literature stripe

Patent stripe

patents stripe