CID 3032223

5-methyl-3-oxohexanenitrile

Structural Information

Molecular Formula
C7H11NO
SMILES
CC(C)CC(=O)CC#N
InChI
InChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKey
MWTCJTAGNBZWSO-UHFFFAOYSA-N
Compound name
5-methyl-3-oxohexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

125.08406 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 125.9
[M+Na]+ 148.073278 134.5
[M-H]- 124.076784 126.9
[M+NH4]+ 143.117883 146.1
[M+K]+ 164.047218 134.4
[M+H-H2O]+ 108.081320 115.0
[M+HCOO]- 170.082261 144.7
[M+CH3COO]- 184.097911 187.2
[M+Na-2H]- 146.058726 130.2
[M]+ 125.08351142 122.1
[M]- 125.08460858 122.1
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