CID 87325

1,3-phenylene bis(4-(1,1-dimethylethyl)benzoate)

Structural Information

Molecular Formula
C28H30O4
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3
InChIKey
AFAZGSWKIZVRSR-UHFFFAOYSA-N
Compound name
[3-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

430.21442 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22170 206.2
[M+Na]+ 453.20364 211.1
[M-H]- 429.20714 215.6
[M+NH4]+ 448.24824 215.6
[M+K]+ 469.17758 207.7
[M+H-H2O]+ 413.21168 196.7
[M+HCOO]- 475.21262 222.9
[M+CH3COO]- 489.22827 229.6
[M+Na-2H]- 451.18909 207.0
[M]+ 430.21387 210.2
[M]- 430.21497 210.2
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