CID 13192

1,6-diisocyanatohexane

Structural Information

Molecular Formula
C8H12N2O2
SMILES
C(CCCN=C=O)CCN=C=O
InChI
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
InChIKey
RRAMGCGOFNQTLD-UHFFFAOYSA-N
Compound name
1,6-diisocyanatohexane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

476
References

151037
Patents

168.08987 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 137.6
[M+Na]+ 191.07909 146.5
[M+NH4]+ 186.12369 144.1
[M+K]+ 207.05303 140.0
[M-H]- 167.08259 137.6
[M+Na-2H]- 189.06454 141.4
[M]+ 168.08932 138.4
[M]- 168.09042 138.4
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