CID 6480774

Ethyl 4,9-dioxo-3a,9a-dihydro-1h-benzo[f]indazole-3-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₄

SMILES

CCOC(=O)C1=NNC2C1C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H12N2O4/c1-2-20-14(19)11-9-10(15-16-11)13(18)8-6-4-3-5-7(8)12(9)17/h3-6,9-10,15H,2H2,1H3

InChIKey

RJMPPAOGYLTYRK-UHFFFAOYSA-N

Compound name

ethyl 4,9-dioxo-3a,9a-dihydro-1H-benzo[f]indazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.0797 Da
Monoisotopic Mass: 1.8
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]+	273.086976	159.2
[M+Na]+	295.068918	168.5
[M-H]-	271.072424	161.0
[M+NH4]+	290.113523	176.2
[M+K]+	311.042858	164.3
[M+H-H2O]+	255.076960	152.2
[M+HCOO]-	317.077901	175.8
[M+CH3COO]-	331.093551	196.0
[M+Na-2H]-	293.054366	162.1
[M]+	272.07915142	160.0
[M]-	272.08024858	160.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.