CID 109301

Einecs 269-744-3

Structural Information

Molecular Formula
C13H19N
SMILES
CC1=CC2C(CC1CC2C(C)C)C#N
InChI
InChI=1S/C13H19N/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h4,8,10-13H,5-6H2,1-3H3
InChIKey
ZKFIXNXVHDGDTA-UHFFFAOYSA-N
Compound name
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

189.15175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 148.8
[M+Na]+ 212.140968 157.5
[M-H]- 188.144474 147.2
[M+NH4]+ 207.185573 171.5
[M+K]+ 228.114908 150.0
[M+H-H2O]+ 172.149010 139.4
[M+HCOO]- 234.149951 158.1
[M+CH3COO]- 248.165601 158.7
[M+Na-2H]- 210.126416 155.9
[M]+ 189.15120142 145.9
[M]- 189.15229858 145.9
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