CID 22011047

Ns00116748

Structural Information

Molecular Formula

C₁₇H₂₀ClNO

SMILES

CC(C1=CC(=CC=C1)O)NCCCC2=CC=CC=C2Cl

InChI

InChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3

InChIKey

XASQTOWQYHDYHU-UHFFFAOYSA-N

Compound name

3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 289.12335 Da
Monoisotopic Mass: 4.3
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]+	290.13063	167.7
[M+Na]+	312.11257	174.1
[M-H]-	288.11607	172.6
[M+NH4]+	307.15717	183.2
[M+K]+	328.08651	167.7
[M+H-H2O]+	272.12061	160.9
[M+HCOO]-	334.12155	185.3
[M+CH3COO]-	348.13720	202.2
[M+Na-2H]-	310.09802	170.9
[M]+	289.12280	169.2
[M]-	289.12390	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe