CID 5277848

Schembl4319347

Structural Information

Molecular Formula
C15H14ClN3O3
SMILES
CN1C(=O)C(=O)C2=C(N1)CCN(C2=O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H14ClN3O3/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/h2-4,7,17H,5-6,8H2,1H3
InChIKey
LQWYTIGDNRFUDH-UHFFFAOYSA-N
Compound name
6-[(3-chlorophenyl)methyl]-2-methyl-7,8-dihydro-1H-pyrido[4,3-c]pyridazine-3,4,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

319.07236 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07964 171.1
[M+Na]+ 342.06158 182.8
[M-H]- 318.06508 173.9
[M+NH4]+ 337.10618 183.0
[M+K]+ 358.03552 175.5
[M+H-H2O]+ 302.06962 162.0
[M+HCOO]- 364.07056 182.7
[M+CH3COO]- 378.08621 181.6
[M+Na-2H]- 340.04703 174.3
[M]+ 319.07181 172.6
[M]- 319.07291 172.6
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