CID 291192

1,1,2-trimethyl ethane-1,1,2-tricarboxylate

Structural Information

Molecular Formula
C8H12O6
SMILES
COC(=O)CC(C(=O)OC)C(=O)OC
InChI
InChI=1S/C8H12O6/c1-12-6(9)4-5(7(10)13-2)8(11)14-3/h5H,4H2,1-3H3
InChIKey
CFXNPIZDNPUMFS-UHFFFAOYSA-N
Compound name
trimethyl ethane-1,1,2-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

204.06339 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.070666 140.4
[M+Na]+ 227.052608 146.9
[M-H]- 203.056114 140.8
[M+NH4]+ 222.097213 159.3
[M+K]+ 243.026548 149.2
[M+H-H2O]+ 187.060650 135.3
[M+HCOO]- 249.061591 161.8
[M+CH3COO]- 263.077241 184.1
[M+Na-2H]- 225.038056 141.9
[M]+ 204.06284142 146.4
[M]- 204.06393858 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe