CID 99216

32606-03-4

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC1(C(=O)C2=CC=CC=C2N(C1=O)C)C

InChI

InChI=1S/C12H13NO2/c1-12(2)10(14)8-6-4-5-7-9(8)13(3)11(12)15/h4-7H,1-3H3

InChIKey

YZTMKCCMFARKLV-UHFFFAOYSA-N

Compound name

1,3,3-trimethylquinoline-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 203.09464 Da
Monoisotopic Mass: 1.9
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]+	204.10192	140.9
[M+Na]+	226.08386	151.7
[M-H]-	202.08736	144.9
[M+NH4]+	221.12846	162.6
[M+K]+	242.05780	148.8
[M+H-H2O]+	186.09190	135.2
[M+HCOO]-	248.09284	161.0
[M+CH3COO]-	262.10849	187.7
[M+Na-2H]-	224.06931	147.3
[M]+	203.09409	141.7
[M]-	203.09519	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe