CID 497736

Ethyl(hydroxy)[?]one

Structural Information

Molecular Formula

C₁₉H₁₃N₃O₂

SMILES

CCN1C2=C(C=C(C=C2)O)C3=C1C4=NC=CC5=C4C(=NC=C5)C3=O

InChI

InChI=1S/C19H13N3O2/c1-2-22-13-4-3-11(23)9-12(13)15-18(22)16-14-10(5-7-20-16)6-8-21-17(14)19(15)24/h3-9,23H,2H2,1H3

InChIKey

LNIHTNOXSTWVBT-UHFFFAOYSA-N

Compound name

3-ethyl-7-hydroxy-3,13,19-triazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4(9),5,7,12,14,16(20),17-nonaen-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.10077 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]+	316.108046	174.6
[M+Na]+	338.089988	187.4
[M-H]-	314.093494	177.3
[M+NH4]+	333.134593	190.8
[M+K]+	354.063928	179.8
[M+H-H2O]+	298.098030	165.1
[M+HCOO]-	360.098971	190.1
[M+CH3COO]-	374.114621	185.6
[M+Na-2H]-	336.075436	181.4
[M]+	315.10022142	179.3
[M]-	315.10131858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.