CID 45139642

Refchem:913748

Structural Information

Molecular Formula

C₁₉H₁₇NO₄

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC3=C(C=C2)N=CC=C3

InChI

InChI=1S/C19H17NO4/c1-22-16-10-14(11-17(23-2)19(16)24-3)18(21)13-6-7-15-12(9-13)5-4-8-20-15/h4-11H,1-3H3

InChIKey

GSGXITQZCMSYKF-UHFFFAOYSA-N

Compound name

quinolin-6-yl-(3,4,5-trimethoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 323.11575 Da
Monoisotopic Mass: 3.2
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]+	324.123026	174.6
[M+Na]+	346.104968	183.4
[M-H]-	322.108474	181.3
[M+NH4]+	341.149573	188.3
[M+K]+	362.078908	180.1
[M+H-H2O]+	306.113010	165.1
[M+HCOO]-	368.113951	195.4
[M+CH3COO]-	382.129601	210.3
[M+Na-2H]-	344.090416	179.1
[M]+	323.11520142	180.4
[M]-	323.11629858	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe