CID 131631912

Ethyl 3-cyanooxane-3-carboxylate

Structural Information

Molecular Formula
C9H13NO3
SMILES
CCOC(=O)C1(CCCOC1)C#N
InChI
InChI=1S/C9H13NO3/c1-2-13-8(11)9(6-10)4-3-5-12-7-9/h2-5,7H2,1H3
InChIKey
SSEJMZLSHXFKTH-UHFFFAOYSA-N
Compound name
ethyl 3-cyanooxane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08954 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.096816 136.0
[M+Na]+ 206.078758 144.2
[M-H]- 182.082264 139.6
[M+NH4]+ 201.123363 154.4
[M+K]+ 222.052698 143.4
[M+H-H2O]+ 166.086800 124.7
[M+HCOO]- 228.087741 152.4
[M+CH3COO]- 242.103391 191.1
[M+Na-2H]- 204.064206 142.4
[M]+ 183.08899142 130.8
[M]- 183.09008858 130.8
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.