CID 22761002

3-isocyanatooxane

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1CC(COC1)N=C=O
InChI
InChI=1S/C6H9NO2/c8-5-7-6-2-1-3-9-4-6/h6H,1-4H2
InChIKey
KHUIMQZKRMLYML-UHFFFAOYSA-N
Compound name
3-isocyanatooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

127.06333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 125.0
[M+Na]+ 150.05255 135.6
[M+NH4]+ 145.09715 133.6
[M+K]+ 166.02649 130.0
[M-H]- 126.05605 128.5
[M+Na-2H]- 148.03800 130.5
[M]+ 127.06278 127.2
[M]- 127.06388 127.2
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