CID 10866290

2,2,3-trimethylbutanenitrile

Structural Information

Molecular Formula
C7H13N
SMILES
CC(C)C(C)(C)C#N
InChI
InChI=1S/C7H13N/c1-6(2)7(3,4)5-8/h6H,1-4H3
InChIKey
OOJGIODFNBVSRF-UHFFFAOYSA-N
Compound name
2,2,3-trimethylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

111.1048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.112076 125.3
[M+Na]+ 134.094018 134.2
[M-H]- 110.097524 126.7
[M+NH4]+ 129.138623 146.3
[M+K]+ 150.067958 134.4
[M+H-H2O]+ 94.102060 115.1
[M+HCOO]- 156.103001 143.2
[M+CH3COO]- 170.118651 185.9
[M+Na-2H]- 132.079466 131.2
[M]+ 111.10425142 121.0
[M]- 111.10534858 121.0
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