CID 193099

Setazindol

Structural Information

Molecular Formula

C₁₅H₁₆ClNO

SMILES

CNCC1=CC=CC=C1C(C2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C15H16ClNO/c1-17-10-12-4-2-3-5-14(12)15(18)11-6-8-13(16)9-7-11/h2-9,15,17-18H,10H2,1H3

InChIKey

GMQRLEHODLAXAW-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)-[2-(methylaminomethyl)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 196
Patents: 261.09204 Da
Monoisotopic Mass: 2.7
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]+	262.099316	158.5
[M+Na]+	284.081258	165.8
[M-H]-	260.084764	163.8
[M+NH4]+	279.125863	175.2
[M+K]+	300.055198	159.9
[M+H-H2O]+	244.089300	152.1
[M+HCOO]-	306.090241	176.8
[M+CH3COO]-	320.105891	196.2
[M+Na-2H]-	282.066706	162.8
[M]+	261.09149142	159.3
[M]-	261.09258858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe