CID 83904881

1628200-29-2

Structural Information

Molecular Formula
C8H13NO
SMILES
C[C@@H]1CC(C[C@@H](O1)C)C#N
InChI
InChI=1S/C8H13NO/c1-6-3-8(5-9)4-7(2)10-6/h6-8H,3-4H2,1-2H3/t6-,7+,8?
InChIKey
AQIPGWQPFWJPAO-DHBOJHSNSA-N
Compound name
(2R,6S)-2,6-dimethyloxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

139.09972 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 124.9
[M+Na]+ 162.088938 134.1
[M-H]- 138.092444 128.9
[M+NH4]+ 157.133543 143.8
[M+K]+ 178.062878 133.3
[M+H-H2O]+ 122.096980 113.7
[M+HCOO]- 184.097921 142.0
[M+CH3COO]- 198.113571 187.7
[M+Na-2H]- 160.074386 130.8
[M]+ 139.09917142 118.5
[M]- 139.10026858 118.5
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