CID 5321951

Benzosimuline

Structural Information

Molecular Formula

C₂₀H₁₉NO₂

SMILES

CC1=CC2=C(C=C1)C(OC3=C2C(=O)N(C4=CC=CC=C43)C)(C)C

InChI

InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3

InChIKey

OSBHLKXCNYMURI-UHFFFAOYSA-N

Compound name

6,6,9,12-tetramethylisochromeno[4,3-c]quinolin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.14157 Da
Monoisotopic Mass: 3.4
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]+	306.148846	172.0
[M+Na]+	328.130788	184.4
[M-H]-	304.134294	178.6
[M+NH4]+	323.175393	190.2
[M+K]+	344.104728	179.7
[M+H-H2O]+	288.138830	162.8
[M+HCOO]-	350.139771	188.6
[M+CH3COO]-	364.155421	184.3
[M+Na-2H]-	326.116236	179.4
[M]+	305.14102142	176.0
[M]-	305.14211858	176.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.