CID 13827268

102126-67-0

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC2=C(C=C1CO)C=NNC2=O

InChI

InChI=1S/C9H8N2O2/c12-5-6-1-2-8-7(3-6)4-10-11-9(8)13/h1-4,12H,5H2,(H,11,13)

InChIKey

NUTRUOLEFZMJMJ-UHFFFAOYSA-N

Compound name

6-(hydroxymethyl)-2H-phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 176.05858 Da
Monoisotopic Mass: -0.1
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]+	177.065856	134.1
[M+Na]+	199.047798	144.3
[M-H]-	175.051304	133.9
[M+NH4]+	194.092403	151.6
[M+K]+	215.021738	139.8
[M+H-H2O]+	159.055840	127.3
[M+HCOO]-	221.056781	153.5
[M+CH3COO]-	235.072431	174.6
[M+Na-2H]-	197.033246	143.3
[M]+	176.05803142	133.1
[M]-	176.05912858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe