CID 21395331

2-(methoxycarbonyl)butanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

CCC(C(=O)O)C(=O)OC

InChI

InChI=1S/C6H10O4/c1-3-4(5(7)8)6(9)10-2/h4H,3H2,1-2H3,(H,7,8)

InChIKey

FIFFSYNZMURJCH-UHFFFAOYSA-N

Compound name

2-methoxycarbonylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 146.0579 Da
Monoisotopic Mass: 0.7
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]+	147.065176	128.7
[M+Na]+	169.047118	135.4
[M-H]-	145.050624	127.8
[M+NH4]+	164.091723	149.3
[M+K]+	185.021058	136.4
[M+H-H2O]+	129.055160	124.3
[M+HCOO]-	191.056101	149.4
[M+CH3COO]-	205.071751	172.6
[M+Na-2H]-	167.032566	131.6
[M]+	146.05735142	130.5
[M]-	146.05844858	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe