CID 6449687

Hexanoic acid, 6-(5,6-dihydro-7-methyl-5-oxo-11h-pyrido(4,3-c)(1)benzapin-11-ylidene)-

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₃

SMILES

CC1=C2C(=CC=C1)/C(=C\CCCCC(=O)O)/C3=C(C=CN=C3)C(=O)N2

InChI

InChI=1S/C20H20N2O3/c1-13-6-5-8-15-14(7-3-2-4-9-18(23)24)17-12-21-11-10-16(17)20(25)22-19(13)15/h5-8,10-12H,2-4,9H2,1H3,(H,22,25)(H,23,24)/b14-7+

InChIKey

ZTUJCPIQNWYKHH-VGOFMYFVSA-N

Compound name

(6E)-6-(7-methyl-5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 336.1474 Da
Monoisotopic Mass: 2.7
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]+	337.154676	179.1
[M+Na]+	359.136618	185.7
[M-H]-	335.140124	180.4
[M+NH4]+	354.181223	190.4
[M+K]+	375.110558	183.6
[M+H-H2O]+	319.144660	171.6
[M+HCOO]-	381.145601	192.5
[M+CH3COO]-	395.161251	209.2
[M+Na-2H]-	357.122066	181.8
[M]+	336.14685142	176.4
[M]-	336.14794858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe