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]+ 154.122646 135.6
[M+Na]+ 176.104588 144.0
[M-H]- 152.108094 136.6
[M+NH4]+ 171.149193 155.0
[M+K]+ 192.078528 143.5
[M+H-H2O]+ 136.112630 124.9
[M+HCOO]- 198.113571 153.3
[M+CH3COO]- 212.129221 192.1
[M+Na-2H]- 174.090036 140.5
[M]+ 153.11482142 132.6
[M]- 153.11591858 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