CID 12588488

Sodium 3-methoxy-3-oxoprop-1-en-1-olate

Structural Information

Molecular Formula

C₄H₆O₃

SMILES

COC(=O)/C=C/O

InChI

InChI=1S/C4H6O3/c1-7-4(6)2-3-5/h2-3,5H,1H3/b3-2+

InChIKey

FVYNPFNRUNVROH-NSCUHMNNSA-N

Compound name

methyl (E)-3-hydroxyprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 102.03169 Da
Monoisotopic Mass: 0.6
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]+	103.03897	116.7
[M+Na]+	125.02091	124.9
[M-H]-	101.02441	116.1
[M+NH4]+	120.06551	139.3
[M+K]+	140.99485	124.9
[M+H-H2O]+	85.028950	112.9
[M+HCOO]-	147.02989	139.9
[M+CH3COO]-	161.04554	162.0
[M+Na-2H]-	123.00636	123.2
[M]+	102.03114	117.5
[M]-	102.03224	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe