CID 102576

2-isocyanatooxane

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1CCOC(C1)N=C=O
InChI
InChI=1S/C6H9NO2/c8-5-7-6-3-1-2-4-9-6/h6H,1-4H2
InChIKey
VXVWIRKAABQIGS-UHFFFAOYSA-N
Compound name
2-isocyanatooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

127.06333 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe