CID 82028

7528-78-1

Structural Information

Molecular Formula
C9H12N4
SMILES
C(CN(CCC#N)CCC#N)C#N
InChI
InChI=1S/C9H12N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2
InChIKey
FYYPYNRGACGNNN-UHFFFAOYSA-N
Compound name
3-[bis(2-cyanoethyl)amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1219
Patents

176.1062 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11348 158.7
[M+Na]+ 199.09542 164.9
[M-H]- 175.09892 162.4
[M+NH4]+ 194.14002 166.8
[M+K]+ 215.06936 164.2
[M+H-H2O]+ 159.10346 145.8
[M+HCOO]- 221.10440 165.0
[M+CH3COO]- 235.12005 236.0
[M+Na-2H]- 197.08087 158.3
[M]+ 176.10565 152.0
[M]- 176.10675 152.0
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