CID 76539376

1955494-78-6

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CC(C)(C)C(C(=O)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C11H20O4/c1-10(2,3)7(8(12)13)9(14)15-11(4,5)6/h7H,1-6H3,(H,12,13)

InChIKey

QFXNKBXOFLOXRG-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 216.13615 Da
Monoisotopic Mass: 2.6
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]+	217.143426	148.2
[M+Na]+	239.125368	153.9
[M-H]-	215.128874	147.2
[M+NH4]+	234.169973	166.5
[M+K]+	255.099308	154.7
[M+H-H2O]+	199.133410	144.7
[M+HCOO]-	261.134351	164.4
[M+CH3COO]-	275.150001	187.0
[M+Na-2H]-	237.110816	150.7
[M]+	216.13560142	150.9
[M]-	216.13669858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe