CID 10329583

3-(hydroxy-methyl)-pentanedioic acid

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

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

InChI

InChI=1S/C6H10O5/c7-3-4(1-5(8)9)2-6(10)11/h4,7H,1-3H2,(H,8,9)(H,10,11)

InChIKey

IEPDKRIDROAXQP-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 70
Patents: 162.05283 Da
Monoisotopic Mass: -1.2
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]+	163.06011	132.9
[M+Na]+	185.04205	138.5
[M-H]-	161.04555	129.0
[M+NH4]+	180.08665	151.1
[M+K]+	201.01599	138.2
[M+H-H2O]+	145.05009	128.5
[M+HCOO]-	207.05103	150.7
[M+CH3COO]-	221.06668	170.4
[M+Na-2H]-	183.02750	134.6
[M]+	162.05228	132.3
[M]-	162.05338	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe