CID 12886489

Brn 4698582

Structural Information

Molecular Formula

C₁₉H₂₁NO

SMILES

CN1CCC[C@H]2[C@@H]1C3=CC=CC=C3[C@@H]2C4=CC=C(C=C4)O

InChI

InChI=1S/C19H21NO/c1-20-12-4-7-17-18(13-8-10-14(21)11-9-13)15-5-2-3-6-16(15)19(17)20/h2-3,5-6,8-11,17-19,21H,4,7,12H2,1H3/t17-,18+,19+/m1/s1

InChIKey

BNDAFWUYLQIZDG-QYZOEREBSA-N

Compound name

4-[(4aR,5S,9bR)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.16232 Da
Monoisotopic Mass: 3.7
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]+	280.169596	166.5
[M+Na]+	302.151538	173.8
[M-H]-	278.155044	172.0
[M+NH4]+	297.196143	184.4
[M+K]+	318.125478	167.4
[M+H-H2O]+	262.159580	158.6
[M+HCOO]-	324.160521	182.5
[M+CH3COO]-	338.176171	177.2
[M+Na-2H]-	300.136986	168.6
[M]+	279.16177142	162.8
[M]-	279.16286858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.