PubChemLite - 1,2,4,5-tetrakis(4-carboxyphenyl)benzene (C34H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=C(C=C2C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)C(=O)O

InChI

InChI=1S/C34H22O8/c35-31(36)23-9-1-19(2-10-23)27-17-29(21-5-13-25(14-6-21)33(39)40)30(22-7-15-26(16-8-22)34(41)42)18-28(27)20-3-11-24(12-4-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

SRTQKANXPMBQCX-UHFFFAOYSA-N

Compound name

4-[2,4,5-tris(4-carboxyphenyl)phenyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.13878	233.1
[M+Na]+	581.12072	248.3
[M+NH4]+	576.16532	236.1
[M+K]+	597.09466	242.5
[M-H]-	557.12422	240.1
[M+Na-2H]-	579.10617	242.4
[M]+	558.13095	237.1
[M]-	558.13205	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.13878

233.1

[M+Na]+

581.12072

248.3

[M+NH4]+

576.16532

236.1

[M+K]+

597.09466

242.5

[M-H]-

557.12422

240.1

[M+Na-2H]-

579.10617

242.4

[M]+

558.13095

237.1

[M]-

558.13205

237.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2,4,5-tetrakis(4-carboxyphenyl)benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe