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: 28
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]+	147.06518	128.7
[M+Na]+	169.04712	135.4
[M-H]-	145.05062	127.8
[M+NH4]+	164.09172	149.3
[M+K]+	185.02106	136.4
[M+H-H2O]+	129.05516	124.3
[M+HCOO]-	191.05610	149.4
[M+CH3COO]-	205.07175	172.6
[M+Na-2H]-	167.03257	131.6
[M]+	146.05735	130.5
[M]-	146.05845	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe