CID 22172249

99717-87-0

Structural Information

Molecular Formula

C₁₀H₁₀

SMILES

C=CC1=CC2=C(CC2)C=C1

InChI

InChI=1S/C10H10/c1-2-8-3-4-9-5-6-10(9)7-8/h2-4,7H,1,5-6H2

InChIKey

DTGDMPJDZKDHEP-UHFFFAOYSA-N

Compound name

3-ethenylbicyclo[4.2.0]octa-1(6),2,4-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 832
Patents: 130.07825 Da
Monoisotopic Mass: 2.1
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]+	131.08553	120.9
[M+Na]+	153.06747	129.0
[M-H]-	129.07097	125.8
[M+NH4]+	148.11207	138.0
[M+K]+	169.04141	129.1
[M+H-H2O]+	113.07551	111.4
[M+HCOO]-	175.07645	143.7
[M+CH3COO]-	189.09210	178.0
[M+Na-2H]-	151.05292	129.7
[M]+	130.07770	129.5
[M]-	130.07880	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe