CID 96775

Benz[e]indan

Structural Information

Molecular Formula

C₁₃H₁₂

SMILES

C1CC2=C(C1)C3=CC=CC=C3C=C2

InChI

InChI=1S/C13H12/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-2,4,6,8-9H,3,5,7H2

InChIKey

HQYLCMKCKULOEV-UHFFFAOYSA-N

Compound name

2,3-dihydro-1H-cyclopenta[a]naphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 215
Patents: 168.0939 Da
Monoisotopic Mass: 4.0
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]+	169.101176	134.0
[M+Na]+	191.083118	142.6
[M-H]-	167.086624	139.5
[M+NH4]+	186.127723	158.5
[M+K]+	207.057058	138.3
[M+H-H2O]+	151.091160	128.4
[M+HCOO]-	213.092101	156.4
[M+CH3COO]-	227.107751	148.2
[M+Na-2H]-	189.068566	141.9
[M]+	168.09335142	132.5
[M]-	168.09444858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe