CID 24208963

853318-21-5

Structural Information

Molecular Formula

C₂₂H₂₄N₂O₄

SMILES

CCC1=C(C(=C2N1N=C(C=C2)C3=CC=C(C=C3)C)C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C22H24N2O4/c1-5-17-19(21(25)27-6-2)20(22(26)28-7-3)18-13-12-16(23-24(17)18)15-10-8-14(4)9-11-15/h8-13H,5-7H2,1-4H3

InChIKey

ATNUQGAQCUNPOK-UHFFFAOYSA-N

Compound name

diethyl 7-ethyl-2-(4-methylphenyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.1736 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	381.180876	192.6
[M+Na]+	403.162818	201.8
[M-H]-	379.166324	198.5
[M+NH4]+	398.207423	204.9
[M+K]+	419.136758	197.6
[M+H-H2O]+	363.170860	183.2
[M+HCOO]-	425.171801	212.5
[M+CH3COO]-	439.187451	221.3
[M+Na-2H]-	401.148266	191.9
[M]+	380.17305142	201.1
[M]-	380.17414858	201.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.