CID 12647059

2,2-dimethyl-4-oxopentanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

125.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 127.5
[M+Na]+ 148.073278 136.6
[M-H]- 124.076784 128.8
[M+NH4]+ 143.117883 147.9
[M+K]+ 164.047218 136.6
[M+H-H2O]+ 108.081320 117.2
[M+HCOO]- 170.082261 145.8
[M+CH3COO]- 184.097911 186.7
[M+Na-2H]- 146.058726 133.3
[M]+ 125.08351142 123.8
[M]- 125.08460858 123.8
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