CID 12296425

2,2-dimethyloxane-4-carbonitrile

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1(CC(CCO1)C#N)C
InChI
InChI=1S/C8H13NO/c1-8(2)5-7(6-9)3-4-10-8/h7H,3-5H2,1-2H3
InChIKey
AEXZSVDYGIOBAK-UHFFFAOYSA-N
Compound name
2,2-dimethyloxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

139.09972 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 125.2
[M+Na]+ 162.088938 134.6
[M-H]- 138.092444 129.3
[M+NH4]+ 157.133543 145.7
[M+K]+ 178.062878 133.4
[M+H-H2O]+ 122.096980 114.5
[M+HCOO]- 184.097921 142.3
[M+CH3COO]- 198.113571 186.3
[M+Na-2H]- 160.074386 132.7
[M]+ 139.09917142 118.7
[M]- 139.10026858 118.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe