CID 39542

2-methyl-2-pentylheptanenitrile

Structural Information

Molecular Formula
C13H25N
SMILES
CCCCCC(C)(CCCCC)C#N
InChI
InChI=1S/C13H25N/c1-4-6-8-10-13(3,12-14)11-9-7-5-2/h4-11H2,1-3H3
InChIKey
DBCOJMXZAWQKQU-UHFFFAOYSA-N
Compound name
2-methyl-2-pentylheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

195.1987 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.20598 148.7
[M+Na]+ 218.18792 158.1
[M+NH4]+ 213.23252 153.0
[M+K]+ 234.16186 148.3
[M-H]- 194.19142 141.4
[M+Na-2H]- 216.17337 149.8
[M]+ 195.19815 147.1
[M]- 195.19925 147.1
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