CID 108871

Pivaloylacetonitrile

Structural Information

Molecular Formula
C7H11NO
SMILES
CC(C)(C)C(=O)CC#N
InChI
InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
InChIKey
MXZMACXOMZKYHJ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3-oxopentanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2170
Patents

125.08406 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.09134 127.8
[M+Na]+ 148.07328 137.0
[M-H]- 124.07678 129.1
[M+NH4]+ 143.11788 148.2
[M+K]+ 164.04722 137.0
[M+H-H2O]+ 108.08132 117.5
[M+HCOO]- 170.08226 146.1
[M+CH3COO]- 184.09791 186.1
[M+Na-2H]- 146.05873 133.6
[M]+ 125.08351 124.1
[M]- 125.08461 124.1
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

No patent data available for this compound.