CID 25920

Hexyl cyanoacetate

Structural Information

Molecular Formula
C9H15NO2
SMILES
CCCCCCOC(=O)CC#N
InChI
InChI=1S/C9H15NO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-6,8H2,1H3
InChIKey
PWKKBTPSCGLYBR-UHFFFAOYSA-N
Compound name
hexyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

114
Patents

169.11028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.11756 137.8
[M+Na]+ 192.09950 147.0
[M+NH4]+ 187.14410 141.5
[M+K]+ 208.07344 138.6
[M-H]- 168.10300 129.7
[M+Na-2H]- 190.08495 138.6
[M]+ 169.10973 135.8
[M]- 169.11083 135.8
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