CID 13540127

3,5-dimethyladamantane-1-carbonitrile

Structural Information

Molecular Formula
C13H19N
SMILES
CC12CC3CC(C1)(CC(C3)(C2)C#N)C
InChI
InChI=1S/C13H19N/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10H,3-8H2,1-2H3
InChIKey
OEXPKZUHIXLJBX-UHFFFAOYSA-N
Compound name
3,5-dimethyladamantane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

189.15175 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 150.4
[M+Na]+ 212.140968 160.3
[M-H]- 188.144474 148.5
[M+NH4]+ 207.185573 178.5
[M+K]+ 228.114908 148.0
[M+H-H2O]+ 172.149010 139.2
[M+HCOO]- 234.149951 156.4
[M+CH3COO]- 248.165601 159.7
[M+Na-2H]- 210.126416 161.8
[M]+ 189.15120142 146.7
[M]- 189.15229858 146.7
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