CID 3020613

3-methyloctanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 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

No literature data available for this compound.

Patent stripe

patents stripe