CID 3366901

3-(1-adamantyl)propanenitrile

Structural Information

Molecular Formula
C13H19N
SMILES
C1C2CC3CC1CC(C2)(C3)CCC#N
InChI
InChI=1S/C13H19N/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,1-2,4-9H2
InChIKey
OFVQKRSFAJZMKT-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

189.15175 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 146.8
[M+Na]+ 212.140968 154.0
[M-H]- 188.144474 144.0
[M+NH4]+ 207.185573 171.3
[M+K]+ 228.114908 143.3
[M+H-H2O]+ 172.149010 136.1
[M+HCOO]- 234.149951 152.9
[M+CH3COO]- 248.165601 155.5
[M+Na-2H]- 210.126416 157.1
[M]+ 189.15120142 142.3
[M]- 189.15229858 142.3
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