CID 12416

Trimethylacetonitrile

Structural Information

Molecular Formula
C5H9N
SMILES
CC(C)(C)C#N
InChI
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
InChIKey
JAMNHZBIQDNHMM-UHFFFAOYSA-N
Compound name
2,2-dimethylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

7716
Patents

83.0735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.080776 116.4
[M+Na]+ 106.06272 126.3
[M-H]- 82.066224 118.0
[M+NH4]+ 101.10732 138.4
[M+K]+ 122.03666 126.5
[M+H-H2O]+ 66.070760 106.5
[M+HCOO]- 128.07170 135.8
[M+CH3COO]- 142.08735 179.7
[M+Na-2H]- 104.04817 124.4
[M]+ 83.072951 112.0
[M]- 83.074049 112.0
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