CID 53426795

84235-43-8

Structural Information

Molecular Formula
C13H19N
SMILES
CC(C)C12CCC(C=C1)(C(C2)C#N)C
InChI
InChI=1S/C13H19N/c1-10(2)13-6-4-12(3,5-7-13)11(8-13)9-14/h4,6,10-11H,5,7-8H2,1-3H3
InChIKey
MLPBPJJSDXCCHW-UHFFFAOYSA-N
Compound name
1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.15175 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 151.5
[M+Na]+ 212.140968 161.4
[M-H]- 188.144474 150.2
[M+NH4]+ 207.185573 177.4
[M+K]+ 228.114908 152.1
[M+H-H2O]+ 172.149010 141.7
[M+HCOO]- 234.149951 160.8
[M+CH3COO]- 248.165601 161.6
[M+Na-2H]- 210.126416 161.2
[M]+ 189.15120142 148.7
[M]- 189.15229858 148.7
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

No patent data available for this compound.