CID 9882188

Chembl35209

Structural Information

Molecular Formula

C₁₉H₂₃NO

SMILES

CC1=CC=C(C=C1)C(C2=NC3=C(CCCCC3)C=C2C)O

InChI

InChI=1S/C19H23NO/c1-13-8-10-15(11-9-13)19(21)18-14(2)12-16-6-4-3-5-7-17(16)20-18/h8-12,19,21H,3-7H2,1-2H3

InChIKey

KLGYQZZTJRHYIN-UHFFFAOYSA-N

Compound name

(4-methylphenyl)-(3-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 63
Patents: 281.17798 Da
Monoisotopic Mass: 4.2
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]+	282.185256	166.0
[M+Na]+	304.167198	170.8
[M-H]-	280.170704	171.6
[M+NH4]+	299.211803	180.1
[M+K]+	320.141138	170.2
[M+H-H2O]+	264.175240	159.2
[M+HCOO]-	326.176181	181.8
[M+CH3COO]-	340.191831	175.9
[M+Na-2H]-	302.152646	168.6
[M]+	281.17743142	160.6
[M]-	281.17852858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe