CID 22325275

Schembl2971159

Structural Information

Molecular Formula

C₂₀H₂₅NO₃

SMILES

CC1=C(CCC1=O)NC2=CC(=C(C=C2)OC)OC3CC4CCC3C4

InChI

InChI=1S/C20H25NO3/c1-12-16(6-7-17(12)22)21-15-5-8-18(23-2)20(11-15)24-19-10-13-3-4-14(19)9-13/h5,8,11,13-14,19,21H,3-4,6-7,9-10H2,1-2H3

InChIKey

RXMKCAKTLINOTO-UHFFFAOYSA-N

Compound name

3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyanilino]-2-methylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 327.18344 Da
Monoisotopic Mass: 3.9
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]+	328.190716	177.7
[M+Na]+	350.172658	183.7
[M-H]-	326.176164	187.5
[M+NH4]+	345.217263	198.5
[M+K]+	366.146598	179.9
[M+H-H2O]+	310.180700	172.4
[M+HCOO]-	372.181641	199.4
[M+CH3COO]-	386.197291	212.4
[M+Na-2H]-	348.158106	174.7
[M]+	327.18289142	178.8
[M]-	327.18398858	178.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.