CID 54910

Cicletanine

Structural Information

Molecular Formula

C₁₄H₁₂ClNO₂

SMILES

CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3

InChIKey

CVKNDPRBJVBDSS-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 205
References: 1994
Patents: 261.05566 Da
Monoisotopic Mass: 2.4
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]+	262.062936	156.6
[M+Na]+	284.044878	167.7
[M-H]-	260.048384	163.0
[M+NH4]+	279.089483	174.3
[M+K]+	300.018818	162.8
[M+H-H2O]+	244.052920	150.4
[M+HCOO]-	306.053861	172.2
[M+CH3COO]-	320.069511	169.7
[M+Na-2H]-	282.030326	160.8
[M]+	261.05511142	159.7
[M]-	261.05620858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe