CID 77582

3964-74-7

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

C1CC2=CC=CC=C2C(=O)C3=C1C=CN=C3

InChI

InChI=1S/C14H11NO/c16-14-12-4-2-1-3-10(12)5-6-11-7-8-15-9-13(11)14/h1-4,7-9H,5-6H2

InChIKey

PSHZPPBCBVTVAC-UHFFFAOYSA-N

Compound name

5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 209.08406 Da
Monoisotopic Mass: 2.6
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]+	210.09134	143.0
[M+Na]+	232.07328	156.6
[M+NH4]+	227.11788	152.3
[M+K]+	248.04722	149.8
[M-H]-	208.07678	146.4
[M+Na-2H]-	230.05873	150.8
[M]+	209.08351	146.1
[M]-	209.08461	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe