CID 11043198

1,8-diisocyanato-4-(isocyanatomethyl)octane

Structural Information

Molecular Formula
C12H17N3O3
SMILES
C(CCN=C=O)CC(CCCN=C=O)CN=C=O
InChI
InChI=1S/C12H17N3O3/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17/h12H,1-8H2
InChIKey
RHNNQENFSNOGAM-UHFFFAOYSA-N
Compound name
1,8-diisocyanato-4-(isocyanatomethyl)octane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8233
Patents

251.127 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.134276 156.5
[M+Na]+ 274.116218 161.4
[M-H]- 250.119724 160.0
[M+NH4]+ 269.160823 174.4
[M+K]+ 290.090158 160.5
[M+H-H2O]+ 234.124260 148.7
[M+HCOO]- 296.125201 186.7
[M+CH3COO]- 310.140851 207.5
[M+Na-2H]- 272.101666 161.6
[M]+ 251.12645142 162.6
[M]- 251.12754858 162.6
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