CID 301369

1015-97-0

Structural Information

Molecular Formula

C₁₁H₆N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)NN=C3

InChI

InChI=1S/C11H6N2O2/c14-10-6-3-1-2-4-7(6)11(15)9-8(10)5-12-13-9/h1-5H,(H,12,13)

InChIKey

QZDFYVLSLIJCCL-UHFFFAOYSA-N

Compound name

1H-benzo[f]indazole-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 198.04292 Da
Monoisotopic Mass: 1.5
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]+	199.05020	139.2
[M+Na]+	221.03214	150.3
[M-H]-	197.03564	141.4
[M+NH4]+	216.07674	159.3
[M+K]+	237.00608	145.4
[M+H-H2O]+	181.04018	132.5
[M+HCOO]-	243.04112	158.8
[M+CH3COO]-	257.05677	152.5
[M+Na-2H]-	219.01759	146.2
[M]+	198.04237	138.5
[M]-	198.04347	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe