CID 5363701

3-methyl-4-oxo-2-pentenoic acid

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C/C(=C\C(=O)O)/C(=O)C

InChI

InChI=1S/C6H8O3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3+

InChIKey

LRRPKULXSOVRRZ-ONEGZZNKSA-N

Compound name

(E)-3-methyl-4-oxopent-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 128.04735 Da
Monoisotopic Mass: 0.1
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]+	129.05463	124.2
[M+Na]+	151.03657	131.4
[M-H]-	127.04007	123.5
[M+NH4]+	146.08117	145.5
[M+K]+	167.01051	131.2
[M+H-H2O]+	111.04461	120.3
[M+HCOO]-	173.04555	145.0
[M+CH3COO]-	187.06120	169.6
[M+Na-2H]-	149.02202	127.2
[M]+	128.04680	123.9
[M]-	128.04790	123.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe