CID 15956116

Chembl380575

Structural Information

Molecular Formula

C₁₆H₁₇ClN₂O

SMILES

CC(=CCOC1=C(C=CC(=C1)NC2=CC=CC=N2)Cl)C

InChI

InChI=1S/C16H17ClN2O/c1-12(2)8-10-20-15-11-13(6-7-14(15)17)19-16-5-3-4-9-18-16/h3-9,11H,10H2,1-2H3,(H,18,19)

InChIKey

NTNMLJOHMVHCDD-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyridin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 288.10294 Da
Monoisotopic Mass: 4.8
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]+	289.11022	166.5
[M+Na]+	311.09216	174.0
[M-H]-	287.09566	171.5
[M+NH4]+	306.13676	181.3
[M+K]+	327.06610	168.0
[M+H-H2O]+	271.10020	158.3
[M+HCOO]-	333.10114	184.7
[M+CH3COO]-	347.11679	202.8
[M+Na-2H]-	309.07761	170.7
[M]+	288.10239	169.0
[M]-	288.10349	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe