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
4
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]+ 126.091336 127.8
[M+Na]+ 148.073278 137.0
[M-H]- 124.076784 129.1
[M+NH4]+ 143.117883 148.2
[M+K]+ 164.047218 137.0
[M+H-H2O]+ 108.081320 117.5
[M+HCOO]- 170.082261 146.1
[M+CH3COO]- 184.097911 186.1
[M+Na-2H]- 146.058726 133.6
[M]+ 125.08351142 124.1
[M]- 125.08460858 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

literature stripe

Patent stripe

patents stripe