CID 8149

3,3'-iminodipropionitrile

Structural Information

Molecular Formula
C6H9N3
SMILES
C(CNCCC#N)C#N
InChI
InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
InChIKey
SBAJRGRUGUQKAF-UHFFFAOYSA-N
Compound name
3-(2-cyanoethylamino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

254
References

1660
Patents

123.07965 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.086926 137.1
[M+Na]+ 146.068868 145.3
[M-H]- 122.072374 139.2
[M+NH4]+ 141.113473 151.6
[M+K]+ 162.042808 144.7
[M+H-H2O]+ 106.076910 122.8
[M+HCOO]- 168.077851 150.8
[M+CH3COO]- 182.093501 210.0
[M+Na-2H]- 144.054316 141.3
[M]+ 123.07910142 129.5
[M]- 123.08019858 129.5
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