CID 104438

53207-53-7

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

CC1(CN(C2=C(C1=O)C=CC(=C2)Cl)C)C

InChI

InChI=1S/C12H14ClNO/c1-12(2)7-14(3)10-6-8(13)4-5-9(10)11(12)15/h4-6H,7H2,1-3H3

InChIKey

QVNDPZCLTQKASV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.07639 Da
Monoisotopic Mass: 3.1
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]+	224.083666	145.1
[M+Na]+	246.065608	156.4
[M-H]-	222.069114	148.9
[M+NH4]+	241.110213	167.0
[M+K]+	262.039548	151.7
[M+H-H2O]+	206.073650	140.1
[M+HCOO]-	268.074591	160.3
[M+CH3COO]-	282.090241	190.2
[M+Na-2H]-	244.051056	151.0
[M]+	223.07584142	147.1
[M]-	223.07693858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.