CID 6451933

42933-13-1

Structural Information

Molecular Formula

C₅H₁₂O₄

SMILES

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

InChI

InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3

InChIKey

HGVJFBSSLICXEM-UHFFFAOYSA-N

Compound name

2-methylbutane-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 596
Patents: 136.07356 Da
Monoisotopic Mass: -2.2
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]+	137.080836	129.0
[M+Na]+	159.062778	135.0
[M-H]-	135.066284	124.0
[M+NH4]+	154.107383	148.0
[M+K]+	175.036718	134.1
[M+H-H2O]+	119.070820	125.6
[M+HCOO]-	181.071761	145.4
[M+CH3COO]-	195.087411	163.0
[M+Na-2H]-	157.048226	133.8
[M]+	136.07301142	126.9
[M]-	136.07410858	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe