CID 336828

76798-75-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

CCOC(=O)C1=CC2=C(C=C1)C(=O)NN=C2CO

InChI

InChI=1S/C12H12N2O4/c1-2-18-12(17)7-3-4-8-9(5-7)10(6-15)13-14-11(8)16/h3-5,15H,2,6H2,1H3,(H,14,16)

InChIKey

MXYNXYMDSSROKW-UHFFFAOYSA-N

Compound name

ethyl 4-(hydroxymethyl)-1-oxo-2H-phthalazine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.07971 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.086986	152.7
[M+Na]+	271.068928	162.2
[M-H]-	247.072434	152.5
[M+NH4]+	266.113533	167.3
[M+K]+	287.042868	158.3
[M+H-H2O]+	231.076970	145.3
[M+HCOO]-	293.077911	170.7
[M+CH3COO]-	307.093561	188.8
[M+Na-2H]-	269.054376	158.5
[M]+	248.07916142	154.6
[M]-	248.08025858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.