CID 200087

5588-87-4

Structural Information

Molecular Formula

C₁₂H₇NO₂

SMILES

C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)N3

InChI

InChI=1S/C12H7NO2/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)13-12(11)15/h1-6H,(H,13,14,15)

InChIKey

RVZFBDVLNFODOM-UHFFFAOYSA-N

Compound name

3H-benzo[e]indole-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 58
Patents: 197.04768 Da
Monoisotopic Mass: 2.0
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]+	198.054956	138.6
[M+Na]+	220.036898	149.4
[M-H]-	196.040404	142.2
[M+NH4]+	215.081503	160.2
[M+K]+	236.010838	144.3
[M+H-H2O]+	180.044940	132.8
[M+HCOO]-	242.045881	159.3
[M+CH3COO]-	256.061531	152.4
[M+Na-2H]-	218.022346	145.3
[M]+	197.04713142	137.8
[M]-	197.04822858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe