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]+ 190.15903 148.8
[M+Na]+ 212.14097 157.5
[M-H]- 188.14447 147.2
[M+NH4]+ 207.18557 171.5
[M+K]+ 228.11491 150.0
[M+H-H2O]+ 172.14901 139.4
[M+HCOO]- 234.14995 158.1
[M+CH3COO]- 248.16560 158.7
[M+Na-2H]- 210.12642 155.9
[M]+ 189.15120 145.9
[M]- 189.15230 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