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

58
Patents

139.09972 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 129.9
[M+Na]+ 162.08894 138.2
[M-H]- 138.09244 130.8
[M+NH4]+ 157.13354 149.6
[M+K]+ 178.06288 137.8
[M+H-H2O]+ 122.09698 118.9
[M+HCOO]- 184.09792 148.5
[M+CH3COO]- 198.11357 189.9
[M+Na-2H]- 160.07439 133.8
[M]+ 139.09917 126.5
[M]- 139.10027 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