CID 12244

Isovaleronitrile

Structural Information

Molecular Formula
C5H9N
SMILES
CC(C)CC#N
InChI
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
InChIKey
QHDRKFYEGYYIIK-UHFFFAOYSA-N
Compound name
3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

9016
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 114.5
[M+Na]+ 106.062718 123.8
[M-H]- 82.066224 115.8
[M+NH4]+ 101.107323 136.4
[M+K]+ 122.036658 124.0
[M+H-H2O]+ 66.070760 104.1
[M+HCOO]- 128.071701 134.4
[M+CH3COO]- 142.087351 180.2
[M+Na-2H]- 104.048166 121.1
[M]+ 83.07295142 110.0
[M]- 83.07404858 110.0
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