CID 2724123

3-methyl-2-oxopentanenitrile

Structural Information

Molecular Formula
C6H9NO
SMILES
CCC(C)C(=O)C#N
InChI
InChI=1S/C6H9NO/c1-3-5(2)6(8)4-7/h5H,3H2,1-2H3
InChIKey
ALRYLFIORABRTO-UHFFFAOYSA-N
Compound name
2-methylbutanoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

111.06841 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 121.8
[M+Na]+ 134.057628 130.8
[M-H]- 110.061134 123.0
[M+NH4]+ 129.102233 142.5
[M+K]+ 150.031568 130.9
[M+H-H2O]+ 94.065670 111.1
[M+HCOO]- 156.066611 140.9
[M+CH3COO]- 170.082261 184.5
[M+Na-2H]- 132.043076 126.6
[M]+ 111.06786142 117.7
[M]- 111.06895858 117.7
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