CID 2385994

16015-49-9

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₃

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

InChI

InChI=1S/C16H12N2O3/c19-15-13-9-5-4-8-12(13)14(16(20)21)17-18(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)

InChIKey

ZXWKUKKFDVBJOQ-UHFFFAOYSA-N

Compound name

3-benzyl-4-oxophthalazine-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 280.08478 Da
Monoisotopic Mass: 2.3
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]+	281.09206	162.1
[M+Na]+	303.07400	171.5
[M-H]-	279.07750	166.2
[M+NH4]+	298.11860	175.3
[M+K]+	319.04794	166.2
[M+H-H2O]+	263.08204	152.8
[M+HCOO]-	325.08298	181.2
[M+CH3COO]-	339.09863	173.4
[M+Na-2H]-	301.05945	168.6
[M]+	280.08423	163.1
[M]-	280.08533	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe