CID 3080625

Cis-2-methylaconitate

Structural Information

Molecular Formula

C₇H₈O₆

SMILES

C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O

InChI

InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-

InChIKey

NUZLRKBHOBPTQV-ARJAWSKDSA-N

Compound name

(Z)-but-2-ene-1,2,3-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 67
Patents: 188.03209 Da
Monoisotopic Mass: -0.6
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]+	189.03937	136.3
[M+Na]+	211.02131	141.7
[M-H]-	187.02481	132.5
[M+NH4]+	206.06591	153.2
[M+K]+	226.99525	141.6
[M+H-H2O]+	171.02935	132.0
[M+HCOO]-	233.03029	152.5
[M+CH3COO]-	247.04594	175.3
[M+Na-2H]-	209.00676	135.3
[M]+	188.03154	134.9
[M]-	188.03264	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe