CID 24208964

853318-23-7

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CCOC(=O)C1=C(N2C(=C1C(=O)OCC)C=CC(=N2)C3=CC=C(C=C3)C)C
InChI
InChI=1S/C21H22N2O4/c1-5-26-20(24)18-14(4)23-17(19(18)21(25)27-6-2)12-11-16(22-23)15-9-7-13(3)8-10-15/h7-12H,5-6H2,1-4H3
InChIKey
HONHRTDNHKSZKU-UHFFFAOYSA-N
Compound name
diethyl 7-methyl-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

366.15796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 187.9
[M+Na]+ 389.14718 197.7
[M-H]- 365.15068 194.0
[M+NH4]+ 384.19178 200.9
[M+K]+ 405.12112 193.6
[M+H-H2O]+ 349.15522 178.8
[M+HCOO]- 411.15616 208.2
[M+CH3COO]- 425.17181 218.4
[M+Na-2H]- 387.13263 187.8
[M]+ 366.15741 196.1
[M]- 366.15851 196.1
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.