CID 89762

Propanenitrile, 3-[(2-aminoethyl)amino]-

Structural Information

Molecular Formula
C5H11N3
SMILES
C(CNCCN)C#N
InChI
InChI=1S/C5H11N3/c6-2-1-4-8-5-3-7/h8H,1,3-5,7H2
InChIKey
NSQSYCXRUVZPKI-UHFFFAOYSA-N
Compound name
3-(2-aminoethylamino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

600
Patents

113.0953 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.102576 122.7
[M+Na]+ 136.084518 130.2
[M-H]- 112.088024 122.9
[M+NH4]+ 131.129123 142.3
[M+K]+ 152.058458 130.0
[M+H-H2O]+ 96.092560 111.0
[M+HCOO]- 158.093501 144.4
[M+CH3COO]- 172.109151 187.5
[M+Na-2H]- 134.069966 129.4
[M]+ 113.09475142 116.2
[M]- 113.09584858 116.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe