CID 14057

3,3-dimethylbutyric acid

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

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

InChI

InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)

InChIKey

MLMQPDHYNJCQAO-UHFFFAOYSA-N

Compound name

3,3-dimethylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 14111
Patents: 116.08373 Da
Monoisotopic Mass: 1.4
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]+	117.09101	124.3
[M+Na]+	139.07295	133.9
[M+NH4]+	134.11755	131.7
[M+K]+	155.04689	130.2
[M-H]-	115.07645	122.4
[M+Na-2H]-	137.05840	127.4
[M]+	116.08318	124.9
[M]-	116.08428	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe