CID 203866

Rd 12869

Structural Information

Molecular Formula

C₁₆H₂₂ClN₃

SMILES

CCN(CC)CCNC1=C(C=C(C2=C1C=CC=N2)C)Cl

InChI

InChI=1S/C16H22ClN3/c1-4-20(5-2)10-9-19-16-13-7-6-8-18-15(13)12(3)11-14(16)17/h6-8,11,19H,4-5,9-10H2,1-3H3

InChIKey

IJOHSTGWCOYEFR-UHFFFAOYSA-N

Compound name

N-(6-chloro-8-methylquinolin-5-yl)-N',N'-diethylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.15024 Da
Monoisotopic Mass: 3.9
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]+	292.157516	169.9
[M+Na]+	314.139458	177.7
[M-H]-	290.142964	174.0
[M+NH4]+	309.184063	186.7
[M+K]+	330.113398	172.6
[M+H-H2O]+	274.147500	162.2
[M+HCOO]-	336.148441	188.6
[M+CH3COO]-	350.164091	212.7
[M+Na-2H]-	312.124906	174.9
[M]+	291.14969142	174.7
[M]-	291.15078858	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe