CID 87301

Tris(2-hydroxyethyl) benzene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C15H18O9
SMILES
C1=CC(=C(C=C1C(=O)OCCO)C(=O)OCCO)C(=O)OCCO
InChI
InChI=1S/C15H18O9/c16-3-6-22-13(19)10-1-2-11(14(20)23-7-4-17)12(9-10)15(21)24-8-5-18/h1-2,9,16-18H,3-8H2
InChIKey
RKRLWZJUPQYOQF-UHFFFAOYSA-N
Compound name
tris(2-hydroxyethyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

342.0951 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.102376 172.7
[M+Na]+ 365.084318 177.1
[M-H]- 341.087824 171.8
[M+NH4]+ 360.128923 183.5
[M+K]+ 381.058258 176.7
[M+H-H2O]+ 325.092360 165.5
[M+HCOO]- 387.093301 190.1
[M+CH3COO]- 401.108951 201.9
[M+Na-2H]- 363.069766 172.0
[M]+ 342.09455142 178.7
[M]- 342.09564858 178.7
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