CID 848

Pantoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

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

InChI

InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)

InChIKey

OTOIIPJYVQJATP-UHFFFAOYSA-N

Compound name

2,4-dihydroxy-3,3-dimethylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 68
References: 2794
Patents: 148.07356 Da
Monoisotopic Mass: -0.3
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]+	149.08084	130.7
[M+Na]+	171.06278	137.7
[M+NH4]+	166.10738	135.9
[M+K]+	187.03672	136.7
[M-H]-	147.06628	126.3
[M+Na-2H]-	169.04823	131.2
[M]+	148.07301	129.9
[M]-	148.07411	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe