CID 3051822

Lj 1142

Structural Information

Molecular Formula

C₁₄H₁₉F₃N₂O₂

SMILES

C1CN(CCN1CC(CO)O)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C14H19F3N2O2/c15-14(16,17)11-2-1-3-12(8-11)19-6-4-18(5-7-19)9-13(21)10-20/h1-3,8,13,20-21H,4-7,9-10H2

InChIKey

DMNPQIPZBGWMQT-UHFFFAOYSA-N

Compound name

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 304.13986 Da
Monoisotopic Mass: 1.4
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]+	305.147136	169.8
[M+Na]+	327.129078	174.5
[M-H]-	303.132584	166.1
[M+NH4]+	322.173683	180.2
[M+K]+	343.103018	169.8
[M+H-H2O]+	287.137120	158.9
[M+HCOO]-	349.138061	178.7
[M+CH3COO]-	363.153711	198.5
[M+Na-2H]-	325.114526	170.3
[M]+	304.13931142	160.9
[M]-	304.14040858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe