CID 110030

68310-67-8

Structural Information

Molecular Formula

C₁₂H₂₁N₅

SMILES

C1CN(CCN1CCC#N)CCNCCC#N

InChI

InChI=1S/C12H21N5/c13-3-1-5-15-6-8-17-11-9-16(10-12-17)7-2-4-14/h15H,1-2,5-12H2

InChIKey

QMRVFUMUYZCMJR-UHFFFAOYSA-N

Compound name

3-[2-[4-(2-cyanoethyl)piperazin-1-yl]ethylamino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.1797 Da
Monoisotopic Mass: -1.0
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]+	236.18698	152.6
[M+Na]+	258.16892	158.2
[M-H]-	234.17242	152.5
[M+NH4]+	253.21352	161.8
[M+K]+	274.14286	155.8
[M+H-H2O]+	218.17696	135.4
[M+HCOO]-	280.17790	161.2
[M+CH3COO]-	294.19355	223.2
[M+Na-2H]-	256.15437	154.4
[M]+	235.17915	142.5
[M]-	235.18025	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe