CID 22345195

346729-48-4

Structural Information

Molecular Formula

C₁₁H₁₂ClF₃N₂

SMILES

C1CN(CCN1)C2=CC(=CC(=C2)C(F)(F)F)Cl

InChI

InChI=1S/C11H12ClF3N2/c12-9-5-8(11(13,14)15)6-10(7-9)17-3-1-16-2-4-17/h5-7,16H,1-4H2

InChIKey

DDWYBHPNFVYDDC-UHFFFAOYSA-N

Compound name

1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 264.06412 Da
Monoisotopic Mass: 2.9
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]+	265.071396	154.9
[M+Na]+	287.053338	162.5
[M-H]-	263.056844	152.8
[M+NH4]+	282.097943	168.8
[M+K]+	303.027278	156.0
[M+H-H2O]+	247.061380	144.7
[M+HCOO]-	309.062321	162.3
[M+CH3COO]-	323.077971	190.7
[M+Na-2H]-	285.038786	158.0
[M]+	264.06357142	146.6
[M]-	264.06466858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe