CID 24208962

853318-19-1

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₄

SMILES

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

InChI

InChI=1S/C20H20N2O4/c1-5-15-17(19(23)25-3)18(20(24)26-4)16-11-10-14(21-22(15)16)13-8-6-12(2)7-9-13/h6-11H,5H2,1-4H3

InChIKey

MQKXSUKHKDCPMA-UHFFFAOYSA-N

Compound name

dimethyl 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: 352.1423 Da
Monoisotopic Mass: 3.6
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]+	353.149576	183.2
[M+Na]+	375.131518	193.5
[M-H]-	351.135024	189.6
[M+NH4]+	370.176123	196.8
[M+K]+	391.105458	189.6
[M+H-H2O]+	335.139560	174.3
[M+HCOO]-	397.140501	203.9
[M+CH3COO]-	411.156151	215.5
[M+Na-2H]-	373.116966	183.6
[M]+	352.14175142	191.1
[M]-	352.14284858	191.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.