CID 82650930

4-isocyanooxane

Structural Information

Molecular Formula
C6H9NO
SMILES
[C-]#[N+]C1CCOCC1
InChI
InChI=1S/C6H9NO/c1-7-6-2-4-8-5-3-6/h6H,2-5H2
InChIKey
NEOIPTGICFBMEE-UHFFFAOYSA-N
Compound name
4-isocyanooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 122.9
[M+Na]+ 134.057628 130.8
[M-H]- 110.061134 125.1
[M+NH4]+ 129.102233 141.3
[M+K]+ 150.031568 125.2
[M+H-H2O]+ 94.065670 116.1
[M+HCOO]- 156.066611 139.6
[M+CH3COO]- 170.082261 171.8
[M+Na-2H]- 132.043076 131.3
[M]+ 111.06786142 111.9
[M]- 111.06895858 111.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe