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]+ 357.108106 179.5
[M+Na]+ 379.090048 189.2
[M-H]- 355.093554 183.4
[M+NH4]+ 374.134653 193.6
[M+K]+ 395.063988 187.2
[M+H-H2O]+ 339.098090 171.5
[M+HCOO]- 401.099031 198.7
[M+CH3COO]- 415.114681 214.1
[M+Na-2H]- 377.075496 181.7
[M]+ 356.10028142 189.2
[M]- 356.10137858 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.