CID 2778137

41213-04-1

Structural Information

Molecular Formula

C₁₁H₁₂ClF₃N₂

SMILES

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

InChI

InChI=1S/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2

InChIKey

SOVLQDJRXJFKHO-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 500
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]+	265.07140	154.9
[M+Na]+	287.05334	162.5
[M-H]-	263.05684	152.8
[M+NH4]+	282.09794	168.8
[M+K]+	303.02728	156.0
[M+H-H2O]+	247.06138	144.7
[M+HCOO]-	309.06232	162.3
[M+CH3COO]-	323.07797	190.7
[M+Na-2H]-	285.03879	158.0
[M]+	264.06357	146.6
[M]-	264.06467	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe