CID 2760448

100939-91-1

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

CC1=CC(=CC=C1)C(=O)N2CCNCC2

InChI

InChI=1S/C12H16N2O/c1-10-3-2-4-11(9-10)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3

InChIKey

YHGUVIUZDTUVKZ-UHFFFAOYSA-N

Compound name

(3-methylphenyl)-piperazin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 204.12627 Da
Monoisotopic Mass: 1.6
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]+	205.13355	147.6
[M+Na]+	227.11549	152.6
[M-H]-	203.11899	149.3
[M+NH4]+	222.16009	162.7
[M+K]+	243.08943	148.9
[M+H-H2O]+	187.12353	139.2
[M+HCOO]-	249.12447	163.6
[M+CH3COO]-	263.14012	182.3
[M+Na-2H]-	225.10094	151.4
[M]+	204.12572	141.2
[M]-	204.12682	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe