CID 4867559

3-ethyl 1,2-dimethyl pyrrolo[2,1-a]phthalazine-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C18H16N2O6
SMILES
CCOC(=O)C1=C(C(=C2N1N=CC3=CC=CC=C32)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H16N2O6/c1-4-26-18(23)15-13(17(22)25-3)12(16(21)24-2)14-11-8-6-5-7-10(11)9-19-20(14)15/h5-9H,4H2,1-3H3
InChIKey
XQPHYLQJRJHRLI-UHFFFAOYSA-N
Compound name
3-O-ethyl 1-O,2-O-dimethyl pyrrolo[2,1-a]phthalazine-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10083 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10811 179.5
[M+Na]+ 379.09005 189.2
[M-H]- 355.09355 183.4
[M+NH4]+ 374.13465 193.6
[M+K]+ 395.06399 187.2
[M+H-H2O]+ 339.09809 171.5
[M+HCOO]- 401.09903 198.7
[M+CH3COO]- 415.11468 214.1
[M+Na-2H]- 377.07550 181.7
[M]+ 356.10028 189.2
[M]- 356.10138 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.