CID 686557

4-(thiophen-2-yl)-1,2-dihydrophthalazin-1-one

Structural Information

Molecular Formula

C₁₂H₈N₂OS

SMILES

C1=CC=C2C(=C1)C(=NNC2=O)C3=CC=CS3

InChI

InChI=1S/C12H8N2OS/c15-12-9-5-2-1-4-8(9)11(13-14-12)10-6-3-7-16-10/h1-7H,(H,14,15)

InChIKey

WFVUDUWXXLCTTM-UHFFFAOYSA-N

Compound name

4-thiophen-2-yl-2H-phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 9
Patents: 228.03574 Da
Monoisotopic Mass: 2.7
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]+	229.04302	145.8
[M+Na]+	251.02496	161.9
[M+NH4]+	246.06956	155.3
[M+K]+	266.99890	153.6
[M-H]-	227.02846	149.8
[M+Na-2H]-	249.01041	155.1
[M]+	228.03519	149.8
[M]-	228.03629	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe