CID 136657

Bitropenyl

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

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]+	183.11682	151.2
[M+Na]+	205.09876	160.1
[M+NH4]+	200.14336	158.2
[M+K]+	221.07270	155.5
[M-H]-	181.10226	155.0
[M+Na-2H]-	203.08421	159.2
[M]+	182.10899	153.8
[M]-	182.11009	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe