CID 5363652

3-acetylacrylic acid

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

CC(=O)/C=C/C(=O)O

InChI

InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+

InChIKey

XGTKSWVCNVUVHG-NSCUHMNNSA-N

Compound name

(E)-4-oxopent-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 846
Patents: 114.03169 Da
Monoisotopic Mass: -0.3
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]+	115.03897	119.7
[M+Na]+	137.02091	127.4
[M-H]-	113.02441	119.0
[M+NH4]+	132.06551	141.6
[M+K]+	152.99485	127.0
[M+H-H2O]+	97.028950	115.8
[M+HCOO]-	159.02989	141.7
[M+CH3COO]-	173.04554	165.6
[M+Na-2H]-	135.00636	124.4
[M]+	114.03114	119.6
[M]-	114.03224	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe