CID 16773218

160647-73-4

Structural Information

Molecular Formula

C₁₂H₁₇N₃O

SMILES

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

InChI

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

InChIKey

ZULOTYWZYPALJU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 112
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	151.1
[M+Na]+	242.12638	162.7
[M+NH4]+	237.17098	158.6
[M+K]+	258.10032	156.8
[M-H]-	218.12988	154.2
[M+Na-2H]-	240.11183	157.6
[M]+	219.13661	153.4
[M]-	219.13771	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe