CID 22004

Mas 723

Structural Information

Molecular Formula

C₁₅H₁₆ClNO

SMILES

COC1=CC=CC2=C1N=C3CCCCCC3=C2Cl

InChI

InChI=1S/C15H16ClNO/c1-18-13-9-5-7-11-14(16)10-6-3-2-4-8-12(10)17-15(11)13/h5,7,9H,2-4,6,8H2,1H3

InChIKey

UZPGPOWNZCKZNM-UHFFFAOYSA-N

Compound name

11-chloro-4-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 261.09204 Da
Monoisotopic Mass: 4.6
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]+	262.099316	154.7
[M+Na]+	284.081258	163.5
[M-H]-	260.084764	159.4
[M+NH4]+	279.125863	172.6
[M+K]+	300.055198	161.9
[M+H-H2O]+	244.089300	148.7
[M+HCOO]-	306.090241	168.4
[M+CH3COO]-	320.105891	166.4
[M+Na-2H]-	282.066706	161.1
[M]+	261.09149142	153.4
[M]-	261.09258858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe