CID 13302398

93587-45-2

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃

SMILES

CCOC(=O)C1=CN=C2C=C3CCCC3=CN2C1=O

InChI

InChI=1S/C14H14N2O3/c1-2-19-14(18)11-7-15-12-6-9-4-3-5-10(9)8-16(12)13(11)17/h6-8H,2-5H2,1H3

InChIKey

QINMLYCKMDVDPX-UHFFFAOYSA-N

Compound name

ethyl 13-oxo-1,10-diazatricyclo[7.4.0.03,7]trideca-2,7,9,11-tetraene-12-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.10043 Da
Monoisotopic Mass: 0.2
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]+	259.107706	156.5
[M+Na]+	281.089648	166.2
[M-H]-	257.093154	159.6
[M+NH4]+	276.134253	174.7
[M+K]+	297.063588	162.5
[M+H-H2O]+	241.097690	148.8
[M+HCOO]-	303.098631	175.6
[M+CH3COO]-	317.114281	195.4
[M+Na-2H]-	279.075096	161.2
[M]+	258.09988142	159.3
[M]-	258.10097858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.