CID 27962

Brn 1531498

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1C=CCC23C1(CC=CC2)C(=O)NC3=O

InChI

InChI=1S/C12H13NO2/c14-9-11-5-1-2-6-12(11,10(15)13-9)8-4-3-7-11/h1-4H,5-8H2,(H,13,14,15)

InChIKey

QXFLJTZDJRFOKL-UHFFFAOYSA-N

Compound name

12-azatricyclo[4.4.3.01,6]trideca-3,8-diene-11,13-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 1.0
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]+	204.10192	145.0
[M+Na]+	226.08386	152.4
[M-H]-	202.08736	149.0
[M+NH4]+	221.12846	168.5
[M+K]+	242.05780	148.3
[M+H-H2O]+	186.09190	138.5
[M+HCOO]-	248.09284	162.2
[M+CH3COO]-	262.10849	157.1
[M+Na-2H]-	224.06931	150.5
[M]+	203.09409	138.9
[M]-	203.09519	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe