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

7
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

literature stripe

Patent stripe

patents stripe