CID 3067675

Brn 4547943

Structural Information

Molecular Formula

C₂₁H₂₆N₂O

SMILES

CC1=CC=CC=C1N2CCN(CC2)CC3CCC4=CC=CC=C4O3

InChI

InChI=1S/C21H26N2O/c1-17-6-2-4-8-20(17)23-14-12-22(13-15-23)16-19-11-10-18-7-3-5-9-21(18)24-19/h2-9,19H,10-16H2,1H3

InChIKey

ZABJPRHLQBKZCV-UHFFFAOYSA-N

Compound name

1-(3,4-dihydro-2H-chromen-2-ylmethyl)-4-(2-methylphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 322.2045 Da
Monoisotopic Mass: 4.3
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]+	323.211776	180.7
[M+Na]+	345.193718	184.5
[M-H]-	321.197224	187.1
[M+NH4]+	340.238323	190.8
[M+K]+	361.167658	179.6
[M+H-H2O]+	305.201760	168.7
[M+HCOO]-	367.202701	192.8
[M+CH3COO]-	381.218351	188.8
[M+Na-2H]-	343.179166	183.3
[M]+	322.20395142	174.8
[M]-	322.20504858	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe