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

6
Patents

127.06333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.0
[M+Na]+ 150.052548 128.7
[M-H]- 126.056054 128.0
[M+NH4]+ 145.097153 143.8
[M+K]+ 166.026488 129.9
[M+H-H2O]+ 110.060590 117.2
[M+HCOO]- 172.061531 146.7
[M+CH3COO]- 186.077181 172.3
[M+Na-2H]- 148.037996 131.7
[M]+ 127.06278142 120.6
[M]- 127.06387858 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