CID 3022998

Einecs 300-511-1

Structural Information

Molecular Formula

C₁₂H₂₅N₃

SMILES

CC(CCCCN)C(C)(C)NCCC#N

InChI

InChI=1S/C12H25N3/c1-11(7-4-5-8-13)12(2,3)15-10-6-9-14/h11,15H,4-8,10,13H2,1-3H3

InChIKey

MBZWKHVKQKPTFN-UHFFFAOYSA-N

Compound name

3-[(7-amino-2,3-dimethylheptan-2-yl)amino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 211.20485 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]+	212.21213	155.4
[M+Na]+	234.19407	161.9
[M+NH4]+	229.23867	158.5
[M+K]+	250.16801	153.8
[M-H]-	210.19757	147.9
[M+Na-2H]-	232.17952	154.9
[M]+	211.20430	153.1
[M]-	211.20540	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe