CID 291973

15112-52-4

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCOC(=O)C(C(C)C)C(=O)O

InChI

InChI=1S/C8H14O4/c1-4-12-8(11)6(5(2)3)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)

InChIKey

HIAMVOUYSXARIQ-UHFFFAOYSA-N

Compound name

2-ethoxycarbonyl-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
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	138.4
[M+Na]+	197.07842	145.9
[M+NH4]+	192.12302	143.8
[M+K]+	213.05236	144.0
[M-H]-	173.08192	135.0
[M+Na-2H]-	195.06387	138.9
[M]+	174.08865	138.0
[M]-	174.08975	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe