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]+ 353.12308 177.5
[M+Na]+ 375.10502 180.9
[M-H]- 351.10852 176.3
[M+NH4]+ 370.14962 187.6
[M+K]+ 391.07896 180.0
[M+H-H2O]+ 335.11306 170.7
[M+HCOO]- 397.11400 192.2
[M+CH3COO]- 411.12965 208.1
[M+Na-2H]- 373.09047 173.2
[M]+ 352.11525 180.9
[M]- 352.11635 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.