CID 6436431

Propyl fumarate

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

CCCOC(=O)/C=C/C(=O)O

InChI

InChI=1S/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3+

InChIKey

AYAUWVRAUCDBFR-ONEGZZNKSA-N

Compound name

(E)-4-oxo-4-propoxybut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4236
Patents: 158.0579 Da
Monoisotopic Mass: 0.8
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]+	159.06518	133.6
[M+Na]+	181.04712	142.0
[M+NH4]+	176.09172	139.1
[M+K]+	197.02106	138.6
[M-H]-	157.05062	130.4
[M+Na-2H]-	179.03257	134.9
[M]+	158.05735	133.3
[M]-	158.05845	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe