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
2
Annotation Hits

0
References

1
Patents

216.06339 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.070666 143.6
[M+Na]+ 239.052608 150.0
[M-H]- 215.056114 143.8
[M+NH4]+ 234.097213 162.0
[M+K]+ 255.026548 151.5
[M+H-H2O]+ 199.060650 138.5
[M+HCOO]- 261.061591 164.9
[M+CH3COO]- 275.077241 185.5
[M+Na-2H]- 237.038056 144.6
[M]+ 216.06284142 149.2
[M]- 216.06393858 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe