CID 117748

4,4'-((1,1'-biphenyl)-4,4'-diylbis(oxy))bisphthalic acid

Structural Information

Molecular Formula
C28H18O10
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)OC4=CC(=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C28H18O10/c29-25(30)21-11-9-19(13-23(21)27(33)34)37-17-5-1-15(2-6-17)16-3-7-18(8-4-16)38-20-10-12-22(26(31)32)24(14-20)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKey
QMTREXUMAIMKKJ-UHFFFAOYSA-N
Compound name
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

344
Patents

514.09 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.09728 213.7
[M+Na]+ 537.07922 216.9
[M-H]- 513.08272 221.4
[M+NH4]+ 532.12382 214.9
[M+K]+ 553.05316 215.6
[M+H-H2O]+ 497.08726 202.3
[M+HCOO]- 559.08820 227.5
[M+CH3COO]- 573.10385 238.0
[M+Na-2H]- 535.06467 210.1
[M]+ 514.08945 215.9
[M]- 514.09055 215.9
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