CID 1081

(+-)-citramalic acid

Structural Information

Molecular Formula

C₅H₈O₅

SMILES

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

InChI

InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)

InChIKey

XFTRTWQBIOMVPK-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 85
References: 6203
Patents: 148.03717 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]+	149.044446	127.3
[M+Na]+	171.026388	134.0
[M-H]-	147.029894	123.8
[M+NH4]+	166.070993	146.2
[M+K]+	187.000328	133.8
[M+H-H2O]+	131.034430	123.8
[M+HCOO]-	193.035371	144.9
[M+CH3COO]-	207.051021	166.7
[M+Na-2H]-	169.011836	131.7
[M]+	148.03662142	126.5
[M]-	148.03771858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe