CID 388285

Nsc682925

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₄

SMILES

CC(=O)N1C2C(C=N1)C(=C3C=CC=CC3=C2O)OC(=O)C

InChI

InChI=1S/C15H14N2O4/c1-8(18)17-13-12(7-16-17)15(21-9(2)19)11-6-4-3-5-10(11)14(13)20/h3-7,12-13,20H,1-2H3

InChIKey

OLKONXYSUGTWSO-UHFFFAOYSA-N

Compound name

(1-acetyl-9-hydroxy-3a,9a-dihydrobenzo[f]indazol-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.09537 Da
Monoisotopic Mass: -0.3
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]+	287.102646	163.2
[M+Na]+	309.084588	173.5
[M-H]-	285.088094	165.8
[M+NH4]+	304.129193	179.9
[M+K]+	325.058528	169.9
[M+H-H2O]+	269.092630	156.2
[M+HCOO]-	331.093571	181.1
[M+CH3COO]-	345.109221	199.3
[M+Na-2H]-	307.070036	166.3
[M]+	286.09482142	167.3
[M]-	286.09591858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.