CID 10694305

1,3,5-tris(4-carboxyphenyl)benzene

Structural Information

Molecular Formula
C27H18O6
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
SATWKVZGMWCXOJ-UHFFFAOYSA-N
Compound name
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1189
Patents

438.11035 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11763 202.6
[M+Na]+ 461.09957 207.6
[M-H]- 437.10307 211.6
[M+NH4]+ 456.14417 208.2
[M+K]+ 477.07351 202.6
[M+H-H2O]+ 421.10761 191.9
[M+HCOO]- 483.10855 218.6
[M+CH3COO]- 497.12420 225.7
[M+Na-2H]- 459.08502 200.5
[M]+ 438.10980 201.5
[M]- 438.11090 201.5
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

patents stripe