CID 12385

Octanedinitrile

Structural Information

Molecular Formula
C8H12N2
SMILES
C(CCCC#N)CCC#N
InChI
InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
InChIKey
BTNXBLUGMAMSSH-UHFFFAOYSA-N
Compound name
octanedinitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

4623
Patents

136.10005 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.107326 138.4
[M+Na]+ 159.089268 147.1
[M-H]- 135.092774 140.7
[M+NH4]+ 154.133873 153.1
[M+K]+ 175.063208 145.7
[M+H-H2O]+ 119.097310 124.4
[M+HCOO]- 181.098251 151.4
[M+CH3COO]- 195.113901 210.8
[M+Na-2H]- 157.074716 142.2
[M]+ 136.09950142 132.1
[M]- 136.10059858 132.1
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