CID 69667

Benzocyclobutene

Structural Information

Molecular Formula

C₈H₈

SMILES

C1CC2=CC=CC=C21

InChI

InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2

InChIKey

UMIVXZPTRXBADB-UHFFFAOYSA-N

Compound name

bicyclo[4.2.0]octa-1,3,5-triene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 62
References: 129746
Patents: 104.0626 Da
Monoisotopic Mass: 1.8
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]+	105.069876	112.2
[M+Na]+	127.051818	120.1
[M-H]-	103.055324	117.2
[M+NH4]+	122.096423	130.2
[M+K]+	143.025758	121.3
[M+H-H2O]+	87.059860	102.9
[M+HCOO]-	149.060801	135.5
[M+CH3COO]-	163.076451	172.0
[M+Na-2H]-	125.037266	123.0
[M]+	104.06205142	120.5
[M]-	104.06314858	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe