CID 8128

Adiponitrile

Structural Information

Molecular Formula
C6H8N2
SMILES
C(CCC#N)CC#N
InChI
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
InChIKey
BTGRAWJCKBQKAO-UHFFFAOYSA-N
Compound name
hexanedinitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

41
References

36568
Patents

108.06875 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.07603 133.1
[M+Na]+ 131.05797 142.3
[M-H]- 107.06147 135.5
[M+NH4]+ 126.10257 148.4
[M+K]+ 147.03191 141.3
[M+H-H2O]+ 91.066010 119.3
[M+HCOO]- 153.06695 146.4
[M+CH3COO]- 167.08260 206.9
[M+Na-2H]- 129.04342 137.5
[M]+ 108.06820 126.2
[M]- 108.06930 126.2
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