CID 3391105

1,6-diisocyanohexane

Structural Information

Molecular Formula
C8H12N2
SMILES
[C-]#[N+]CCCCCC[N+]#[C-]
InChI
InChI=1S/C8H12N2/c1-9-7-5-3-4-6-8-10-2/h3-8H2
InChIKey
WJCPMQQLTJQIJK-UHFFFAOYSA-N
Compound name
1,6-diisocyanohexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

246
Patents

136.10005 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.107326 154.6
[M+Na]+ 159.089268 162.8
[M-H]- 135.092774 155.0
[M+NH4]+ 154.133873 167.6
[M+K]+ 175.063208 154.3
[M+H-H2O]+ 119.097310 147.4
[M+HCOO]- 181.098251 165.8
[M+CH3COO]- 195.113901 200.4
[M+Na-2H]- 157.074716 157.8
[M]+ 136.09950142 143.8
[M]- 136.10059858 143.8
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