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
9
Annotation Hits

476
References

67896
Patents

168.08987 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 134.6
[M+Na]+ 191.079088 141.3
[M-H]- 167.082594 137.3
[M+NH4]+ 186.123693 155.8
[M+K]+ 207.053028 140.9
[M+H-H2O]+ 151.087130 128.4
[M+HCOO]- 213.088071 164.1
[M+CH3COO]- 227.103721 187.3
[M+Na-2H]- 189.064536 142.2
[M]+ 168.08932142 138.8
[M]- 168.09041858 138.8
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