CID 543044

3-methyl-2-methylidenebutanenitrile

Structural Information

Molecular Formula
C6H9N
SMILES
CC(C)C(=C)C#N
InChI
InChI=1S/C6H9N/c1-5(2)6(3)4-7/h5H,3H2,1-2H3
InChIKey
CCMZKOAOMQSOQA-UHFFFAOYSA-N
Compound name
3-methyl-2-methylidenebutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1161
Patents

95.0735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.080776 119.4
[M+Na]+ 118.06272 128.4
[M-H]- 94.066224 120.7
[M+NH4]+ 113.10732 140.7
[M+K]+ 134.03666 128.1
[M+H-H2O]+ 78.070760 108.9
[M+HCOO]- 140.07170 138.3
[M+CH3COO]- 154.08735 182.8
[M+Na-2H]- 116.04817 124.2
[M]+ 95.072951 114.0
[M]- 95.074049 114.0
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