CID 3565163

(1,1',2',1'')terphenyl-3',5'-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C22H18O4
SMILES
COC(=O)C1=CC(=C(C(=C1)C(=O)OC)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H18O4/c1-25-21(23)17-13-18(15-9-5-3-6-10-15)20(16-11-7-4-8-12-16)19(14-17)22(24)26-2/h3-14H,1-2H3
InChIKey
RIXOWWKNFPOMBF-UHFFFAOYSA-N
Compound name
dimethyl 4,5-diphenylbenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1205 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12778 181.8
[M+Na]+ 369.10972 188.5
[M-H]- 345.11322 191.6
[M+NH4]+ 364.15432 194.3
[M+K]+ 385.08366 184.8
[M+H-H2O]+ 329.11776 172.1
[M+HCOO]- 391.11870 203.8
[M+CH3COO]- 405.13435 212.5
[M+Na-2H]- 367.09517 183.4
[M]+ 346.11995 184.8
[M]- 346.12105 184.8
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

No patent data available for this compound.