CID 350453

1,4-diisocyanatobutane

Structural Information

Molecular Formula
C6H8N2O2
SMILES
C(CCN=C=O)CN=C=O
InChI
InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
InChIKey
OVBFMUAFNIIQAL-UHFFFAOYSA-N
Compound name
1,4-diisocyanatobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

95150
Patents

140.05858 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 128.9
[M+Na]+ 163.04780 138.2
[M+NH4]+ 158.09240 135.7
[M+K]+ 179.02174 132.1
[M-H]- 139.05130 129.0
[M+Na-2H]- 161.03325 133.2
[M]+ 140.05803 129.7
[M]- 140.05913 129.7
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