CID 3054947

71823-45-5

Structural Information

Molecular Formula

C₂₁H₁₈O₂

SMILES

CC(C1=C2C=CC=C3C2=C(CC3C4=CC=CC=C4)C=C1)C(=O)O

InChI

InChI=1S/C21H18O2/c1-13(21(22)23)16-11-10-15-12-19(14-6-3-2-4-7-14)18-9-5-8-17(16)20(15)18/h2-11,13,19H,12H2,1H3,(H,22,23)

InChIKey

WSUNJDMZZOKJJT-UHFFFAOYSA-N

Compound name

2-(1-phenyl-1,2-dihydroacenaphthylen-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 302.13068 Da
Monoisotopic Mass: 5.0
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]+	303.13796	172.0
[M+Na]+	325.11990	178.8
[M-H]-	301.12340	178.5
[M+NH4]+	320.16450	190.1
[M+K]+	341.09384	173.2
[M+H-H2O]+	285.12794	164.9
[M+HCOO]-	347.12888	189.9
[M+CH3COO]-	361.14453	183.0
[M+Na-2H]-	323.10535	174.0
[M]+	302.13013	172.3
[M]-	302.13123	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe