CID 111067

Triethyl 1-propene-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C12H18O6
SMILES
CCOC(=O)CC(=CC(=O)OCC)C(=O)OCC
InChI
InChI=1S/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3
InChIKey
IDDWGDKSBYYEPL-UHFFFAOYSA-N
Compound name
triethyl prop-1-ene-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

258.11035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.117626 157.8
[M+Na]+ 281.099568 163.0
[M-H]- 257.103074 157.5
[M+NH4]+ 276.144173 174.5
[M+K]+ 297.073508 163.7
[M+H-H2O]+ 241.107610 152.1
[M+HCOO]- 303.108551 178.1
[M+CH3COO]- 317.124201 194.5
[M+Na-2H]- 279.085016 157.2
[M]+ 258.10980142 164.5
[M]- 258.11089858 164.5
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