CID 17934389

Schembl331837

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

C1CCC/C=C/C=C\C=CCC1

InChI

InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-6H,7-12H2/b2-1-,5-3+,6-4?

InChIKey

XRLIZCVYAYNXIF-VXVLPCOQSA-N

Compound name

(3Z,5E)-cyclododeca-1,3,5-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 644
Patents: 162.14085 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.148126	134.2
[M+Na]+	185.130068	138.2
[M-H]-	161.133574	134.8
[M+NH4]+	180.174673	151.7
[M+K]+	201.104008	137.2
[M+H-H2O]+	145.138110	131.4
[M+HCOO]-	207.139051	155.1
[M+CH3COO]-	221.154701	171.9
[M+Na-2H]-	183.115516	140.2
[M]+	162.14030142	126.5
[M]-	162.14139858	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe