CID 337569

Nsc356123

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

COC1=CC=C(C=C1)C2(CCC(=O)C=C2)CC=C

InChI

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

InChIKey

MRRVEXMNPHRCNT-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-4-prop-2-enylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.13068 Da
Monoisotopic Mass: 3.4
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]+	243.13796	155.0
[M+Na]+	265.11990	162.1
[M-H]-	241.12340	161.6
[M+NH4]+	260.16450	174.5
[M+K]+	281.09384	158.4
[M+H-H2O]+	225.12794	148.2
[M+HCOO]-	287.12888	176.8
[M+CH3COO]-	301.14453	192.9
[M+Na-2H]-	263.10535	159.8
[M]+	242.13013	154.5
[M]-	242.13123	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe