CID 11434978

5555-90-8

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

CC1=CC=C(O1)/C=C/C=O

InChI

InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+

InChIKey

XYYLGSWUPMPWLD-NSCUHMNNSA-N

Compound name

(E)-3-(5-methylfuran-2-yl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 68
Patents: 136.05243 Da
Monoisotopic Mass: 1.3
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]+	137.059706	124.6
[M+Na]+	159.041648	134.1
[M-H]-	135.045154	129.4
[M+NH4]+	154.086253	147.3
[M+K]+	175.015588	133.4
[M+H-H2O]+	119.049690	120.1
[M+HCOO]-	181.050631	150.2
[M+CH3COO]-	195.066281	171.0
[M+Na-2H]-	157.027096	131.6
[M]+	136.05188142	127.3
[M]-	136.05297858	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe