CID 637504

7h-benzocycloheptene

Structural Information

Molecular Formula

C₁₁H₁₀

SMILES

C1C=CC2=CC=CC=C2C=C1

InChI

InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2

InChIKey

AATMCCVYMZDTCD-UHFFFAOYSA-N

Compound name

7H-benzo[7]annulene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 62
Patents: 142.07825 Da
Monoisotopic Mass: 3.5
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]+	143.085526	124.0
[M+Na]+	165.067468	130.6
[M-H]-	141.070974	129.8
[M+NH4]+	160.112073	145.3
[M+K]+	181.041408	131.6
[M+H-H2O]+	125.075510	120.4
[M+HCOO]-	187.076451	147.2
[M+CH3COO]-	201.092101	138.0
[M+Na-2H]-	163.052916	134.2
[M]+	142.07770142	120.5
[M]-	142.07879858	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe