CID 165495254

4-(2-oxoethyl)oxane-4-carbonitrile

Structural Information

Molecular Formula
C8H11NO2
SMILES
C1COCCC1(CC=O)C#N
InChI
InChI=1S/C8H11NO2/c9-7-8(1-4-10)2-5-11-6-3-8/h4H,1-3,5-6H2
InChIKey
RBSFUXSCHGNGJS-UHFFFAOYSA-N
Compound name
4-(2-oxoethyl)oxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.07898 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 128.2
[M+Na]+ 176.068198 137.0
[M-H]- 152.071704 131.9
[M+NH4]+ 171.112803 147.8
[M+K]+ 192.042138 135.5
[M+H-H2O]+ 136.076240 117.0
[M+HCOO]- 198.077181 145.6
[M+CH3COO]- 212.092831 186.3
[M+Na-2H]- 174.053646 136.2
[M]+ 153.07843142 122.1
[M]- 153.07952858 122.1
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.