CID 486072

6-butyl-3-[(4-chlorophenyl)methyl]-2,5,7-trimethyl-pyrrolo[3,4-d]pyridazine-1,4-dione

Structural Information

Molecular Formula
C20H24ClN3O2
SMILES
CCCCN1C(=C2C(=C1C)C(=O)N(N(C2=O)C)CC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C20H24ClN3O2/c1-5-6-11-23-13(2)17-18(14(23)3)20(26)24(22(4)19(17)25)12-15-7-9-16(21)10-8-15/h7-10H,5-6,11-12H2,1-4H3
InChIKey
BKKWWRYKSVSVKT-UHFFFAOYSA-N
Compound name
6-butyl-3-[(4-chlorophenyl)methyl]-2,5,7-trimethylpyrrolo[3,4-d]pyridazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1557 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16298 190.2
[M+Na]+ 396.14492 204.6
[M-H]- 372.14842 195.4
[M+NH4]+ 391.18952 203.5
[M+K]+ 412.11886 196.5
[M+H-H2O]+ 356.15296 181.2
[M+HCOO]- 418.15390 206.1
[M+CH3COO]- 432.16955 221.0
[M+Na-2H]- 394.13037 189.5
[M]+ 373.15515 200.2
[M]- 373.15625 200.2
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

No patent data available for this compound.