CID 45051498

853334-18-6

Structural Information

Molecular Formula
C24H18N2O5
SMILES
COC(=O)C1=C2C=CC=NN2C(=C1C(=O)OC)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H18N2O5/c1-30-23(28)19-18-9-6-14-25-26(18)21(20(19)24(29)31-2)22(27)17-12-10-16(11-13-17)15-7-4-3-5-8-15/h3-14H,1-2H3
InChIKey
KSIKNCRHWQPMFQ-UHFFFAOYSA-N
Compound name
dimethyl 7-(4-phenylbenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.12158 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12886 197.6
[M+Na]+ 437.11080 205.6
[M-H]- 413.11430 206.6
[M+NH4]+ 432.15540 207.1
[M+K]+ 453.08474 201.4
[M+H-H2O]+ 397.11884 186.8
[M+HCOO]- 459.11978 217.2
[M+CH3COO]- 473.13543 224.5
[M+Na-2H]- 435.09625 197.9
[M]+ 414.12103 203.6
[M]- 414.12213 203.6
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.