CID 5277870

Schembl4318882

Structural Information

Molecular Formula
C15H12ClN3O3
SMILES
CN1C(=O)C(=O)C2=C(N1)C=CN(C2=O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H12ClN3O3/c1-18-15(22)13(20)12-11(17-18)5-6-19(14(12)21)8-9-3-2-4-10(16)7-9/h2-7,17H,8H2,1H3
InChIKey
OOJACKHPBKJBDP-UHFFFAOYSA-N
Compound name
6-[(3-chlorophenyl)methyl]-2-methyl-1H-pyrido[4,3-c]pyridazine-3,4,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

317.05673 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06401 169.1
[M+Na]+ 340.04595 182.8
[M-H]- 316.04945 172.6
[M+NH4]+ 335.09055 181.2
[M+K]+ 356.01989 175.1
[M+H-H2O]+ 300.05399 160.0
[M+HCOO]- 362.05493 183.4
[M+CH3COO]- 376.07058 180.7
[M+Na-2H]- 338.03140 174.3
[M]+ 317.05618 173.4
[M]- 317.05728 173.4
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

patents stripe