CID 99218

53207-52-6

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC1(CN(C2=CC=CC=C2C1=O)C)C

InChI

InChI=1S/C12H15NO/c1-12(2)8-13(3)10-7-5-4-6-9(10)11(12)14/h4-7H,8H2,1-3H3

InChIKey

CDRRBVFIMBIPIT-UHFFFAOYSA-N

Compound name

1,3,3-trimethyl-2H-quinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 189.11537 Da
Monoisotopic Mass: 2.5
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]+	190.12265	139.9
[M+Na]+	212.10459	149.6
[M-H]-	188.10809	143.6
[M+NH4]+	207.14919	162.0
[M+K]+	228.07853	146.7
[M+H-H2O]+	172.11263	134.0
[M+HCOO]-	234.11357	159.7
[M+CH3COO]-	248.12922	185.2
[M+Na-2H]-	210.09004	146.9
[M]+	189.11482	139.6
[M]-	189.11592	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe