CID 13460051

80163-58-2

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCC(C)(C(=O)O)C(=O)OCC

InChI

InChI=1S/C8H14O4/c1-4-8(3,6(9)10)7(11)12-5-2/h4-5H2,1-3H3,(H,9,10)

InChIKey

YWSZGMNCVYAZHJ-UHFFFAOYSA-N

Compound name

2-ethoxycarbonyl-2-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 174.0892 Da
Monoisotopic Mass: 1.5
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]+	175.09648	137.0
[M+Na]+	197.07842	143.6
[M-H]-	173.08192	136.0
[M+NH4]+	192.12302	156.7
[M+K]+	213.05236	144.0
[M+H-H2O]+	157.08646	133.0
[M+HCOO]-	219.08740	156.6
[M+CH3COO]-	233.10305	178.0
[M+Na-2H]-	195.06387	141.0
[M]+	174.08865	139.8
[M]-	174.08975	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe