CID 24212569

853312-81-9

Structural Information

Molecular Formula

C₂₀H₂₁ClN₂O₂

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C(=CC=C3)OC)Cl)C#N

InChI

InChI=1S/C20H21ClN2O2/c1-11-13(10-22)17(12-6-5-7-16(25-4)19(12)21)18-14(23-11)8-20(2,3)9-15(18)24/h5-7,17,23H,8-9H2,1-4H3

InChIKey

LVWWMVIJDYPMJR-UHFFFAOYSA-N

Compound name

4-(2-chloro-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.12915 Da
Monoisotopic Mass: 3.7
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]+	357.136426	183.7
[M+Na]+	379.118368	196.7
[M-H]-	355.121874	187.9
[M+NH4]+	374.162973	197.9
[M+K]+	395.092308	186.8
[M+H-H2O]+	339.126410	170.9
[M+HCOO]-	401.127351	192.4
[M+CH3COO]-	415.143001	223.5
[M+Na-2H]-	377.103816	184.0
[M]+	356.12860142	180.1
[M]-	356.12969858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.