CID 515

2-methylcitric acid

Structural Information

Molecular Formula

C₇H₁₀O₇

SMILES

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

InChI

InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)

InChIKey

YNOXCRMFGMSKIJ-UHFFFAOYSA-N

Compound name

2-hydroxybutane-1,2,3-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 147
References: 1408
Patents: 206.04265 Da
Monoisotopic Mass: -1.4
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]+	207.049926	139.2
[M+Na]+	229.031868	144.2
[M-H]-	205.035374	134.0
[M+NH4]+	224.076473	154.6
[M+K]+	245.005808	144.4
[M+H-H2O]+	189.039910	135.3
[M+HCOO]-	251.040851	153.3
[M+CH3COO]-	265.056501	176.1
[M+Na-2H]-	227.017316	140.0
[M]+	206.04210142	138.2
[M]-	206.04319858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe