CID 506553

Incrustoporin

Structural Information

Molecular Formula

C₁₃H₁₄O₂

SMILES

CCC1C=C(C(=O)O1)C2=CC=C(C=C2)C

InChI

InChI=1S/C13H14O2/c1-3-11-8-12(13(14)15-11)10-6-4-9(2)5-7-10/h4-8,11H,3H2,1-2H3

InChIKey

RFBPKMXSXRYFDL-UHFFFAOYSA-N

Compound name

2-ethyl-4-(4-methylphenyl)-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 6
Patents: 202.09938 Da
Monoisotopic Mass: 3.1
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]+	203.10666	142.5
[M+Na]+	225.08860	151.7
[M-H]-	201.09210	150.6
[M+NH4]+	220.13320	162.7
[M+K]+	241.06254	149.9
[M+H-H2O]+	185.09664	136.9
[M+HCOO]-	247.09758	166.4
[M+CH3COO]-	261.11323	185.9
[M+Na-2H]-	223.07405	146.6
[M]+	202.09883	144.7
[M]-	202.09993	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe