CID 136657

7,7'-bi(1,3,5-cycloheptatriene)

Structural Information

Molecular Formula
C14H14
SMILES
C1=CC=CC(C=C1)C2C=CC=CC=C2
InChI
InChI=1S/C14H14/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h1-14H
InChIKey
DMVKBMNNLFFZBY-UHFFFAOYSA-N
Compound name
7-cyclohepta-2,4,6-trien-1-ylcyclohepta-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

182.10954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11682 145.4
[M+Na]+ 205.09876 151.1
[M-H]- 181.10226 153.6
[M+NH4]+ 200.14336 161.4
[M+K]+ 221.07270 152.5
[M+H-H2O]+ 165.10680 143.0
[M+HCOO]- 227.10774 165.9
[M+CH3COO]- 241.12339 156.6
[M+Na-2H]- 203.08421 151.4
[M]+ 182.10899 140.0
[M]- 182.11009 140.0
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.