CID 29069

Famotine hydrochloride

Structural Information

Molecular Formula

C₁₆H₁₄ClNO

SMILES

C1CN=C(C2=CC=CC=C21)COC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H14ClNO/c17-13-5-7-14(8-6-13)19-11-16-15-4-2-1-3-12(15)9-10-18-16/h1-8H,9-11H2

InChIKey

YHDHSSBAHPSMPM-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenoxy)methyl]-3,4-dihydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1406
Patents: 271.0764 Da
Monoisotopic Mass: 4.0
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]+	272.08368	159.6
[M+Na]+	294.06562	168.3
[M-H]-	270.06912	165.2
[M+NH4]+	289.11022	176.2
[M+K]+	310.03956	162.1
[M+H-H2O]+	254.07366	151.3
[M+HCOO]-	316.07460	175.8
[M+CH3COO]-	330.09025	171.4
[M+Na-2H]-	292.05107	166.7
[M]+	271.07585	161.4
[M]-	271.07695	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe