CID 12281224

13101-45-6

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

CC1=C(OC=C1)C(=O)C

InChI

InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

InChIKey

RJBGVAIXGHZIDY-UHFFFAOYSA-N

Compound name

1-(3-methylfuran-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 124.05243 Da
Monoisotopic Mass: 1.4
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]+	125.059706	121.5
[M+Na]+	147.041648	130.7
[M-H]-	123.045154	126.4
[M+NH4]+	142.086253	144.5
[M+K]+	163.015588	131.3
[M+H-H2O]+	107.049690	117.1
[M+HCOO]-	169.050631	146.2
[M+CH3COO]-	183.066281	170.4
[M+Na-2H]-	145.027096	127.7
[M]+	124.05188142	123.9
[M]-	124.05297858	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe