CID 159096

Hexanenitrile, 4-ethyl-4-methyl-3-oxo-

Structural Information

Molecular Formula
C9H15NO
SMILES
CCC(C)(CC)C(=O)CC#N
InChI
InChI=1S/C9H15NO/c1-4-9(3,5-2)8(11)6-7-10/h4-6H2,1-3H3
InChIKey
GYQJBKNRGDNJOA-UHFFFAOYSA-N
Compound name
4-ethyl-4-methyl-3-oxohexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

153.11537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 135.6
[M+Na]+ 176.10459 144.0
[M-H]- 152.10809 136.6
[M+NH4]+ 171.14919 155.0
[M+K]+ 192.07853 143.5
[M+H-H2O]+ 136.11263 124.9
[M+HCOO]- 198.11357 153.3
[M+CH3COO]- 212.12922 192.1
[M+Na-2H]- 174.09004 140.5
[M]+ 153.11482 132.6
[M]- 153.11592 132.6
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