CID 21125290

Ns00061686

Structural Information

Molecular Formula
C13H19N
SMILES
CC1=CCCC(C1C(=C)C(C)C)C#N
InChI
InChI=1S/C13H19N/c1-9(2)11(4)13-10(3)6-5-7-12(13)8-14/h6,9,12-13H,4-5,7H2,1-3H3
InChIKey
AWQUQWSGHGKIMK-UHFFFAOYSA-N
Compound name
3-methyl-2-(3-methylbut-1-en-2-yl)cyclohex-3-ene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.15175 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 145.0
[M+Na]+ 212.140968 152.9
[M-H]- 188.144474 148.1
[M+NH4]+ 207.185573 163.0
[M+K]+ 228.114908 149.4
[M+H-H2O]+ 172.149010 133.3
[M+HCOO]- 234.149951 160.6
[M+CH3COO]- 248.165601 200.0
[M+Na-2H]- 210.126416 145.6
[M]+ 189.15120142 137.6
[M]- 189.15229858 137.6
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.