CID 17750461

324750-04-1

Structural Information

Molecular Formula

C₁₃H₂₀N₂

SMILES

CC[C@H]1CN(CCN1)CC2=CC=CC=C2

InChI

InChI=1S/C13H20N2/c1-2-13-11-15(9-8-14-13)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-/m0/s1

InChIKey

CTPKPBTULPZITK-ZDUSSCGKSA-N

Compound name

(3S)-1-benzyl-3-ethylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 204.16264 Da
Monoisotopic Mass: 2.1
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]+	205.16992	149.6
[M+Na]+	227.15186	154.1
[M-H]-	203.15536	150.9
[M+NH4]+	222.19646	164.8
[M+K]+	243.12580	149.8
[M+H-H2O]+	187.15990	140.9
[M+HCOO]-	249.16084	165.8
[M+CH3COO]-	263.17649	183.9
[M+Na-2H]-	225.13731	154.0
[M]+	204.16209	143.5
[M]-	204.16319	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe