CID 6450397

Cyanotrimethylcyclododeca-1,5-diene

Structural Information

Molecular Formula
C16H25N
SMILES
C[C@@H]\1CCCCC/C(=C/[C@H](C/C=C1\C)C)/C#N
InChI
InChI=1S/C16H25N/c1-13-9-10-15(3)14(2)7-5-4-6-8-16(11-13)12-17/h10-11,13-14H,4-9H2,1-3H3/b15-10+,16-11-/t13-,14+/m0/s1
InChIKey
NLRVPCRWKGMNRN-NSGDYXDZSA-N
Compound name
(1Z,3S,5E,7R)-3,6,7-trimethylcyclododeca-1,5-diene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.1987 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.205976 153.5
[M+Na]+ 254.187918 161.6
[M-H]- 230.191424 154.6
[M+NH4]+ 249.232523 167.9
[M+K]+ 270.161858 157.6
[M+H-H2O]+ 214.195960 144.3
[M+HCOO]- 276.196901 168.8
[M+CH3COO]- 290.212551 200.8
[M+Na-2H]- 252.173366 154.0
[M]+ 231.19815142 143.1
[M]- 231.19924858 143.1
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

No patent data available for this compound.