CID 44152800

93963-29-2

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CCOC(=O)C1(CC2CC1C=C2)C3=CC=CC=C3

InChI

InChI=1S/C16H18O2/c1-2-18-15(17)16(13-6-4-3-5-7-13)11-12-8-9-14(16)10-12/h3-9,12,14H,2,10-11H2,1H3

InChIKey

OTAUMCQINVLSGE-UHFFFAOYSA-N

Compound name

ethyl 2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.13068 Da
Monoisotopic Mass: 3.3
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]+	243.137956	158.9
[M+Na]+	265.119898	166.1
[M-H]-	241.123404	165.1
[M+NH4]+	260.164503	183.3
[M+K]+	281.093838	162.6
[M+H-H2O]+	225.127940	153.5
[M+HCOO]-	287.128881	180.5
[M+CH3COO]-	301.144531	191.7
[M+Na-2H]-	263.105346	161.6
[M]+	242.13013142	160.2
[M]-	242.13122858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe