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

50
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 122.9
[M+Na]+ 134.05763 130.8
[M-H]- 110.06113 125.1
[M+NH4]+ 129.10223 141.3
[M+K]+ 150.03157 125.2
[M+H-H2O]+ 94.065670 116.1
[M+HCOO]- 156.06661 139.6
[M+CH3COO]- 170.08226 171.8
[M+Na-2H]- 132.04308 131.3
[M]+ 111.06786 111.9
[M]- 111.06896 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