CID 6414442

522629-53-4

Structural Information

Molecular Formula
C19H18N3O3
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C[N+]2=CC3=CC=CC=C3C=N2
InChI
InChI=1S/C19H17N3O3/c1-2-25-19(24)14-7-9-17(10-8-14)21-18(23)13-22-12-16-6-4-3-5-15(16)11-20-22/h3-12H,2,13H2,1H3/p+1
InChIKey
GYCSEKPSIWZWSL-UHFFFAOYSA-O
Compound name
ethyl 4-[(2-phthalazin-2-ium-2-ylacetyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.13483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14211 181.0
[M+Na]+ 359.12405 186.9
[M-H]- 335.12755 185.8
[M+NH4]+ 354.16865 191.6
[M+K]+ 375.09799 176.9
[M+H-H2O]+ 319.13209 173.1
[M+HCOO]- 381.13303 200.2
[M+CH3COO]- 395.14868 205.1
[M+Na-2H]- 357.10950 188.8
[M]+ 336.13428 181.5
[M]- 336.13538 181.5
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.