CID 137648

3-ethylheptanenitrile

Structural Information

Molecular Formula
C9H17N
SMILES
CCCCC(CC)CC#N
InChI
InChI=1S/C9H17N/c1-3-5-6-9(4-2)7-8-10/h9H,3-7H2,1-2H3
InChIKey
SNZMXYKDANOXRV-UHFFFAOYSA-N
Compound name
3-ethylheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

139.1361 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.14338 132.5
[M+Na]+ 162.12532 142.5
[M+NH4]+ 157.16992 137.4
[M+K]+ 178.09926 133.3
[M-H]- 138.12882 125.6
[M+Na-2H]- 160.11077 134.3
[M]+ 139.13555 131.1
[M]- 139.13665 131.1
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