CID 81761428

2,2-dimethyl-5-oxopentanenitrile

Structural Information

Molecular Formula
C7H11NO
SMILES
CC(C)(CCC=O)C#N
InChI
InChI=1S/C7H11NO/c1-7(2,6-8)4-3-5-9/h5H,3-4H2,1-2H3
InChIKey
RCIOUJMZXMSCOF-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-oxopentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

125.08406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 126.7
[M+Na]+ 148.073278 136.0
[M-H]- 124.076784 127.9
[M+NH4]+ 143.117883 147.1
[M+K]+ 164.047218 135.6
[M+H-H2O]+ 108.081320 116.3
[M+HCOO]- 170.082261 145.9
[M+CH3COO]- 184.097911 186.0
[M+Na-2H]- 146.058726 133.7
[M]+ 125.08351142 123.6
[M]- 125.08460858 123.6
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