CID 102850

2-methyloctanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

646
Patents

139.1361 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.14338 130.6
[M+Na]+ 162.12532 138.5
[M-H]- 138.12882 131.3
[M+NH4]+ 157.16992 150.5
[M+K]+ 178.09926 137.6
[M+H-H2O]+ 122.13336 119.5
[M+HCOO]- 184.13430 149.4
[M+CH3COO]- 198.14995 191.1
[M+Na-2H]- 160.11077 135.3
[M]+ 139.13555 127.5
[M]- 139.13665 127.5
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