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 123.0
[M+Na]+ 150.05255 128.7
[M-H]- 126.05605 128.0
[M+NH4]+ 145.09715 143.8
[M+K]+ 166.02649 129.9
[M+H-H2O]+ 110.06059 117.2
[M+HCOO]- 172.06153 146.7
[M+CH3COO]- 186.07718 172.3
[M+Na-2H]- 148.03800 131.7
[M]+ 127.06278 120.6
[M]- 127.06388 120.6
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