CID 10582860

874-77-1

Structural Information

Molecular Formula

C₇H₁₃N₃

SMILES

CN1CCN(CC1)CC#N

InChI

InChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3

InChIKey

XCUQQNRWWCWVOP-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 172
Patents: 139.11095 Da
Monoisotopic Mass: -0.1
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]+	140.11823	125.2
[M+Na]+	162.10017	133.0
[M-H]-	138.10367	125.1
[M+NH4]+	157.14477	142.1
[M+K]+	178.07411	131.5
[M+H-H2O]+	122.10821	111.6
[M+HCOO]-	184.10915	140.3
[M+CH3COO]-	198.12480	187.1
[M+Na-2H]-	160.08562	131.0
[M]+	139.11040	116.8
[M]-	139.11150	116.8

Literature stripe

literature stripe

Patent stripe

patents stripe