CID 6429511

Trimethyl trans-aconitate

Structural Information

Molecular Formula

C₉H₁₂O₆

SMILES

COC(=O)CC=C(C(=O)OC)C(=O)OC

InChI

InChI=1S/C9H12O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h4H,5H2,1-3H3

InChIKey

GNFDSUXUHQEDHK-UHFFFAOYSA-N

Compound name

trimethyl prop-1-ene-1,1,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.06339 Da
Monoisotopic Mass: 0.4
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]+	217.07067	143.6
[M+Na]+	239.05261	150.0
[M-H]-	215.05611	143.8
[M+NH4]+	234.09721	162.0
[M+K]+	255.02655	151.5
[M+H-H2O]+	199.06065	138.5
[M+HCOO]-	261.06159	164.9
[M+CH3COO]-	275.07724	185.5
[M+Na-2H]-	237.03806	144.6
[M]+	216.06284	149.2
[M]-	216.06394	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe