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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18088 192.6
[M+Na]+ 403.16282 201.8
[M-H]- 379.16632 198.5
[M+NH4]+ 398.20742 204.9
[M+K]+ 419.13676 197.6
[M+H-H2O]+ 363.17086 183.2
[M+HCOO]- 425.17180 212.5
[M+CH3COO]- 439.18745 221.3
[M+Na-2H]- 401.14827 191.9
[M]+ 380.17305 201.1
[M]- 380.17415 201.1
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

No patent data available for this compound.