CID 94527

Pivaloyl cyanide

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(C)(C)C(=O)C#N
InChI
InChI=1S/C6H9NO/c1-6(2,3)5(8)4-7/h1-3H3
InChIKey
NPBLQPWAISGYEU-UHFFFAOYSA-N
Compound name
2,2-dimethylpropanoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

111.06841 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 123.4
[M+Na]+ 134.05763 133.2
[M+NH4]+ 129.10223 127.8
[M+K]+ 150.03157 126.1
[M-H]- 110.06113 115.3
[M+Na-2H]- 132.04308 125.2
[M]+ 111.06786 121.6
[M]- 111.06896 121.6
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