CID 3071634

138112-82-0

Structural Information

Molecular Formula

C₁₇H₂₀ClNO₂

SMILES

COC1=CC2=C(C=CC=C2CCNC(=O)CCCCl)C=C1

InChI

InChI=1S/C17H20ClNO2/c1-21-15-8-7-13-4-2-5-14(16(13)12-15)9-11-19-17(20)6-3-10-18/h2,4-5,7-8,12H,3,6,9-11H2,1H3,(H,19,20)

InChIKey

UFSCDJCKUMWYAM-UHFFFAOYSA-N

Compound name

4-chloro-N-[2-(7-methoxynaphthalen-1-yl)ethyl]butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 305.11826 Da
Monoisotopic Mass: 3.6
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]+	306.12554	170.9
[M+Na]+	328.10748	178.0
[M-H]-	304.11098	174.7
[M+NH4]+	323.15208	187.7
[M+K]+	344.08142	172.5
[M+H-H2O]+	288.11552	164.3
[M+HCOO]-	350.11646	188.8
[M+CH3COO]-	364.13211	207.0
[M+Na-2H]-	326.09293	175.3
[M]+	305.11771	176.1
[M]-	305.11881	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe