CID 247631

5059-36-9

Structural Information

Molecular Formula

C₁₂H₂₁N₃

SMILES

CC1=CC=C(N1CCN2CCNCC2)C

InChI

InChI=1S/C12H21N3/c1-11-3-4-12(2)15(11)10-9-14-7-5-13-6-8-14/h3-4,13H,5-10H2,1-2H3

InChIKey

AUSXFRFXXDHSTC-UHFFFAOYSA-N

Compound name

1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 207.17355 Da
Monoisotopic Mass: 0.8
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]+	208.18083	151.5
[M+Na]+	230.16277	157.3
[M-H]-	206.16627	152.0
[M+NH4]+	225.20737	167.5
[M+K]+	246.13671	153.5
[M+H-H2O]+	190.17081	142.6
[M+HCOO]-	252.17175	167.5
[M+CH3COO]-	266.18740	184.8
[M+Na-2H]-	228.14822	152.8
[M]+	207.17300	146.8
[M]-	207.17410	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe