CID 13333

Anisopirol

Structural Information

Molecular Formula

C₂₁H₂₇FN₂O₂

SMILES

COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC=C(C=C3)F)O

InChI

InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3

InChIKey

LCZRXFYSMJIDQQ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 358.20566 Da
Monoisotopic Mass: 3.5
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]+	359.21294	188.5
[M+Na]+	381.19488	192.0
[M-H]-	357.19838	191.3
[M+NH4]+	376.23948	197.0
[M+K]+	397.16882	186.3
[M+H-H2O]+	341.20292	176.4
[M+HCOO]-	403.20386	201.4
[M+CH3COO]-	417.21951	213.6
[M+Na-2H]-	379.18033	187.8
[M]+	358.20511	184.3
[M]-	358.20621	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe