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

288
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 148.5
[M+Na]+ 218.18792 155.4
[M-H]- 194.19142 148.8
[M+NH4]+ 213.23252 166.6
[M+K]+ 234.16186 153.6
[M+H-H2O]+ 178.19596 137.2
[M+HCOO]- 240.19690 165.6
[M+CH3COO]- 254.21255 201.5
[M+Na-2H]- 216.17337 152.7
[M]+ 195.19815 146.9
[M]- 195.19925 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