CID 231408

55121-99-8

Structural Information

Molecular Formula

C₁₂H₁₇N₃O

SMILES

CN1CCN(CC1)C(=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C12H17N3O/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9,13H2,1H3

InChIKey

WTBSUAXLZLAHPE-UHFFFAOYSA-N

Compound name

(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 440
Patents: 219.13716 Da
Monoisotopic Mass: -0.3
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]+	220.14444	151.6
[M+Na]+	242.12638	157.1
[M-H]-	218.12988	154.5
[M+NH4]+	237.17098	166.5
[M+K]+	258.10032	153.9
[M+H-H2O]+	202.13442	142.8
[M+HCOO]-	264.13536	169.5
[M+CH3COO]-	278.15101	190.3
[M+Na-2H]-	240.11183	154.5
[M]+	219.13661	145.8
[M]-	219.13771	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe