CID 63109837

2-(isocyanatomethyl)oxane

Structural Information

Molecular Formula
C7H11NO2
SMILES
C1CCOC(C1)CN=C=O
InChI
InChI=1S/C7H11NO2/c9-6-8-5-7-3-1-2-4-10-7/h7H,1-5H2
InChIKey
BOVNNVWMEMJNEH-UHFFFAOYSA-N
Compound name
2-(isocyanatomethyl)oxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

141.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.086256 127.6
[M+Na]+ 164.068198 133.0
[M-H]- 140.071704 132.5
[M+NH4]+ 159.112803 147.9
[M+K]+ 180.042138 133.9
[M+H-H2O]+ 124.076240 121.7
[M+HCOO]- 186.077181 151.0
[M+CH3COO]- 200.092831 175.4
[M+Na-2H]- 162.053646 135.8
[M]+ 141.07843142 125.7
[M]- 141.07952858 125.7
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

No patent data available for this compound.