CID 534471

4-methyl-2-oxopentanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

111.06841 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 121.8
[M+Na]+ 134.05763 130.8
[M-H]- 110.06113 123.0
[M+NH4]+ 129.10223 142.5
[M+K]+ 150.03157 130.9
[M+H-H2O]+ 94.065670 111.1
[M+HCOO]- 156.06661 140.9
[M+CH3COO]- 170.08226 184.5
[M+Na-2H]- 132.04308 126.6
[M]+ 111.06786 117.7
[M]- 111.06896 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

literature stripe

Patent stripe

patents stripe