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

70
Patents

125.08406 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.09134 127.1
[M+Na]+ 148.07328 136.8
[M+NH4]+ 143.11788 131.5
[M+K]+ 164.04722 129.1
[M-H]- 124.07678 119.5
[M+Na-2H]- 146.05873 128.5
[M]+ 125.08351 125.3
[M]- 125.08461 125.3
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