CID 3301396

10097-02-6

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

CCC(CO)(CO)C(=O)O

InChI

InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)

InChIKey

JVYDLYGCSIHCMR-UHFFFAOYSA-N

Compound name

2,2-bis(hydroxymethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 28080
Patents: 148.07356 Da
Monoisotopic Mass: -0.9
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	131.3
[M+Na]+	171.06278	137.6
[M-H]-	147.06628	127.5
[M+NH4]+	166.10738	150.5
[M+K]+	187.03672	136.7
[M+H-H2O]+	131.07082	127.7
[M+HCOO]-	193.07176	149.1
[M+CH3COO]-	207.08741	167.6
[M+Na-2H]-	169.04823	136.3
[M]+	148.07301	130.8
[M]-	148.07411	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe