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

324
Patents

195.1987 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.205976 148.5
[M+Na]+ 218.187918 155.4
[M-H]- 194.191424 148.8
[M+NH4]+ 213.232523 166.6
[M+K]+ 234.161858 153.6
[M+H-H2O]+ 178.195960 137.2
[M+HCOO]- 240.196901 165.6
[M+CH3COO]- 254.212551 201.5
[M+Na-2H]- 216.173366 152.7
[M]+ 195.19815142 146.9
[M]- 195.19924858 146.9
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