CID 401029

Nsc713734

Structural Information

Molecular Formula
C15H23N3O3
SMILES
CCCCN1C(=C2C(=C1C)C(=O)N(N=C2OCCO)C)C
InChI
InChI=1S/C15H23N3O3/c1-5-6-7-18-10(2)12-13(11(18)3)15(20)17(4)16-14(12)21-9-8-19/h19H,5-9H2,1-4H3
InChIKey
ZVKBRLZALNVYPQ-UHFFFAOYSA-N
Compound name
6-butyl-1-(2-hydroxyethoxy)-3,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.17395 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.18123 169.5
[M+Na]+ 316.16317 181.7
[M-H]- 292.16667 170.1
[M+NH4]+ 311.20777 184.6
[M+K]+ 332.13711 177.2
[M+H-H2O]+ 276.17121 161.9
[M+HCOO]- 338.17215 189.2
[M+CH3COO]- 352.18780 204.7
[M+Na-2H]- 314.14862 171.1
[M]+ 293.17340 178.1
[M]- 293.17450 178.1
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.