CID 122400

2,4,4-trimethyl-3-oxopentanenitrile

Structural Information

Molecular Formula
C8H13NO
SMILES
CC(C#N)C(=O)C(C)(C)C
InChI
InChI=1S/C8H13NO/c1-6(5-9)7(10)8(2,3)4/h6H,1-4H3
InChIKey
YZYCNKBQLMRDMT-UHFFFAOYSA-N
Compound name
2,4,4-trimethyl-3-oxopentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

139.09972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 132.5
[M+Na]+ 162.088938 141.1
[M-H]- 138.092444 133.7
[M+NH4]+ 157.133543 152.3
[M+K]+ 178.062878 141.2
[M+H-H2O]+ 122.096980 122.0
[M+HCOO]- 184.097921 149.6
[M+CH3COO]- 198.113571 189.6
[M+Na-2H]- 160.074386 136.6
[M]+ 139.09917142 128.4
[M]- 139.10026858 128.4
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