CID 107099

3-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbonitrile

Structural Information

Molecular Formula
C13H19N
SMILES
CC(=CCCC1=CCCC(C1)C#N)C
InChI
InChI=1S/C13H19N/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h5,7,13H,3-4,6,8-9H2,1-2H3
InChIKey
GEJOPKQYKGEUFA-UHFFFAOYSA-N
Compound name
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

189.15175 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 145.2
[M+Na]+ 212.140968 152.6
[M-H]- 188.144474 148.0
[M+NH4]+ 207.185573 163.2
[M+K]+ 228.114908 148.7
[M+H-H2O]+ 172.149010 133.2
[M+HCOO]- 234.149951 161.8
[M+CH3COO]- 248.165601 197.6
[M+Na-2H]- 210.126416 147.6
[M]+ 189.15120142 138.1
[M]- 189.15229858 138.1
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