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
(2S,6R)-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]+ 140.10700 124.9
[M+Na]+ 162.08894 134.1
[M-H]- 138.09244 128.9
[M+NH4]+ 157.13354 143.8
[M+K]+ 178.06288 133.3
[M+H-H2O]+ 122.09698 113.7
[M+HCOO]- 184.09792 142.0
[M+CH3COO]- 198.11357 187.7
[M+Na-2H]- 160.07439 130.8
[M]+ 139.09917 118.5
[M]- 139.10027 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