CID 709534

449199-19-3

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CC1=C(C2=C(C=C1)C(=O)C=C(N2)C)C

InChI

InChI=1S/C12H13NO/c1-7-4-5-10-11(14)6-8(2)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14)

InChIKey

UXTKZNADIFVKBK-UHFFFAOYSA-N

Compound name

2,7,8-trimethyl-1H-quinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 187.09972 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]+	188.106996	138.3
[M+Na]+	210.088938	149.6
[M-H]-	186.092444	141.3
[M+NH4]+	205.133543	158.2
[M+K]+	226.062878	145.1
[M+H-H2O]+	170.096980	132.4
[M+HCOO]-	232.097921	159.4
[M+CH3COO]-	246.113571	183.7
[M+Na-2H]-	208.074386	145.0
[M]+	187.09917142	139.1
[M]-	187.10026858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe