CID 45267598

Chembl560674

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂

SMILES

CC1=CC(=C2C=C3C(=CC2=N1)OCO3)N/N=C/C4CCCCC4

InChI

InChI=1S/C18H21N3O2/c1-12-7-16(21-19-10-13-5-3-2-4-6-13)14-8-17-18(23-11-22-17)9-15(14)20-12/h7-10,13H,2-6,11H2,1H3,(H,20,21)/b19-10+

InChIKey

VZHVLOROBBTZKY-VXLYETTFSA-N

Compound name

N-[(E)-cyclohexylmethylideneamino]-6-methyl-[1,3]dioxolo[4,5-g]quinolin-8-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.1634 Da
Monoisotopic Mass: 4.4
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]+	312.170676	171.3
[M+Na]+	334.152618	176.7
[M-H]-	310.156124	179.9
[M+NH4]+	329.197223	185.5
[M+K]+	350.126558	174.3
[M+H-H2O]+	294.160660	162.2
[M+HCOO]-	356.161601	189.7
[M+CH3COO]-	370.177251	181.9
[M+Na-2H]-	332.138066	176.8
[M]+	311.16285142	169.7
[M]-	311.16394858	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.