CID 24212572

853312-99-9

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂O₃

SMILES

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

InChI

InChI=1S/C19H21ClN2O3/c1-10-15(18(24)25-4)16(11-5-6-21-9-12(11)20)17-13(22-10)7-19(2,3)8-14(17)23/h5-6,9,16,22H,7-8H2,1-4H3

InChIKey

DBGYTQQTKVQZJZ-UHFFFAOYSA-N

Compound name

methyl 4-(3-chloro-4-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.12408 Da
Monoisotopic Mass: 2.8
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]+	361.131356	183.0
[M+Na]+	383.113298	192.6
[M-H]-	359.116804	186.7
[M+NH4]+	378.157903	196.7
[M+K]+	399.087238	186.5
[M+H-H2O]+	343.121340	175.0
[M+HCOO]-	405.122281	192.2
[M+CH3COO]-	419.137931	213.9
[M+Na-2H]-	381.098746	183.6
[M]+	360.12353142	184.5
[M]-	360.12462858	184.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.