CID 45051084

853317-73-4

Structural Information

Molecular Formula
C21H16N2O4
SMILES
COC(=O)C1=CN2C(=C1C(=O)OC)C3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C21H16N2O4/c1-26-20(24)16-12-23-19(17(16)21(25)27-2)15-11-7-6-10-14(15)18(22-23)13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKey
XLWODQFWIFTFGS-UHFFFAOYSA-N
Compound name
dimethyl 6-phenylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.111 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.118276 184.5
[M+Na]+ 383.100218 194.4
[M-H]- 359.103724 191.5
[M+NH4]+ 378.144823 198.0
[M+K]+ 399.074158 189.8
[M+H-H2O]+ 343.108260 174.9
[M+HCOO]- 405.109201 204.3
[M+CH3COO]- 419.124851 195.6
[M+Na-2H]- 381.085666 187.8
[M]+ 360.11045142 190.9
[M]- 360.11154858 190.9
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.