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]+ 343.10238 172.7
[M+Na]+ 365.08432 177.1
[M-H]- 341.08782 171.8
[M+NH4]+ 360.12892 183.5
[M+K]+ 381.05826 176.7
[M+H-H2O]+ 325.09236 165.5
[M+HCOO]- 387.09330 190.1
[M+CH3COO]- 401.10895 201.9
[M+Na-2H]- 363.06977 172.0
[M]+ 342.09455 178.7
[M]- 342.09565 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