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]+ 232.20598 153.5
[M+Na]+ 254.18792 161.6
[M-H]- 230.19142 154.6
[M+NH4]+ 249.23252 167.9
[M+K]+ 270.16186 157.6
[M+H-H2O]+ 214.19596 144.3
[M+HCOO]- 276.19690 168.8
[M+CH3COO]- 290.21255 200.8
[M+Na-2H]- 252.17337 154.0
[M]+ 231.19815 143.1
[M]- 231.19925 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.