CID 1198

Isocitric acid

Structural Information

Molecular Formula

C₆H₈O₇

SMILES

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

InChI

InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

InChIKey

ODBLHEXUDAPZAU-UHFFFAOYSA-N

Compound name

1-hydroxypropane-1,2,3-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2621
References: 34539
Patents: 192.02701 Da
Monoisotopic Mass: -1.8
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]+	193.034286	136.1
[M+Na]+	215.016228	140.9
[M-H]-	191.019734	130.9
[M+NH4]+	210.060833	151.9
[M+K]+	230.990168	141.4
[M+H-H2O]+	175.024270	131.6
[M+HCOO]-	237.025211	151.1
[M+CH3COO]-	251.040861	173.9
[M+Na-2H]-	213.001676	135.0
[M]+	192.02646142	134.6
[M]-	192.02755858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe