CID 155898866

Mono-1-(2-ethyl-5-carboxyhexyl)trimellitate

Structural Information

Molecular Formula
C17H20O8
SMILES
CCC(CCCC(=O)O)COC(=O)C1=C(C=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C17H20O8/c1-2-10(4-3-5-14(18)19)9-25-17(24)13-8-11(15(20)21)6-7-12(13)16(22)23/h6-8,10H,2-5,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKey
MYRUZGHSNOQPCX-UHFFFAOYSA-N
Compound name
2-(5-carboxy-2-ethylpentoxy)carbonylterephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

352.1158 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.123076 177.5
[M+Na]+ 375.105018 180.9
[M-H]- 351.108524 176.3
[M+NH4]+ 370.149623 187.6
[M+K]+ 391.078958 180.0
[M+H-H2O]+ 335.113060 170.7
[M+HCOO]- 397.114001 192.2
[M+CH3COO]- 411.129651 208.1
[M+Na-2H]- 373.090466 173.2
[M]+ 352.11525142 180.9
[M]- 352.11634858 180.9
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

No patent data available for this compound.