CID 23505748

4-ethyl-3-oxohexanenitrile

Structural Information

Molecular Formula
C8H13NO
SMILES
CCC(CC)C(=O)CC#N
InChI
InChI=1S/C8H13NO/c1-3-7(4-2)8(10)5-6-9/h7H,3-5H2,1-2H3
InChIKey
GZELVNOQXIVSJK-UHFFFAOYSA-N
Compound name
4-ethyl-3-oxohexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

139.09972 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 129.9
[M+Na]+ 162.088938 138.2
[M-H]- 138.092444 130.8
[M+NH4]+ 157.133543 149.6
[M+K]+ 178.062878 137.8
[M+H-H2O]+ 122.096980 118.9
[M+HCOO]- 184.097921 148.5
[M+CH3COO]- 198.113571 189.9
[M+Na-2H]- 160.074386 133.8
[M]+ 139.09917142 126.5
[M]- 139.10026858 126.5
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