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
6
Annotation Hits

9
References

7626
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 127.2
[M+NH4]+ 101.10732 122.0
[M+K]+ 122.03666 118.8
[M-H]- 82.066224 109.7
[M+Na-2H]- 104.04817 119.2
[M]+ 83.072951 115.2
[M]- 83.074049 115.2
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