CID 3063755

101564-47-0

Structural Information

Molecular Formula
C12H16N2
SMILES
CC1=C(CC(C(C1)CCC#N)C#N)C
InChI
InChI=1S/C12H16N2/c1-9-6-11(4-3-5-13)12(8-14)7-10(9)2/h11-12H,3-4,6-7H2,1-2H3
InChIKey
OWYDKCZFKGTAKJ-UHFFFAOYSA-N
Compound name
6-(2-cyanoethyl)-3,4-dimethylcyclohex-3-ene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.13135 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.13863 150.2
[M+Na]+ 211.12057 159.8
[M-H]- 187.12407 154.1
[M+NH4]+ 206.16517 163.8
[M+K]+ 227.09451 156.0
[M+H-H2O]+ 171.12861 136.0
[M+HCOO]- 233.12955 161.4
[M+CH3COO]- 247.14520 217.9
[M+Na-2H]- 209.10602 151.4
[M]+ 188.13080 141.9
[M]- 188.13190 141.9
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

No patent data available for this compound.