CID 1715680

331459-78-0

Structural Information

Molecular Formula
C28H22O4S
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)SC3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C28H22O4S/c1-19-3-7-21(8-4-19)27(29)31-23-11-15-25(16-12-23)33-26-17-13-24(14-18-26)32-28(30)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKey
YIKRNIMOQHQFGP-UHFFFAOYSA-N
Compound name
[4-[4-(4-methylbenzoyl)oxyphenyl]sulfanylphenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.12387 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13115 211.5
[M+Na]+ 477.11309 217.6
[M-H]- 453.11659 223.8
[M+NH4]+ 472.15769 219.6
[M+K]+ 493.08703 211.7
[M+H-H2O]+ 437.12113 200.3
[M+HCOO]- 499.12207 227.6
[M+CH3COO]- 513.13772 220.1
[M+Na-2H]- 475.09854 209.8
[M]+ 454.12332 216.1
[M]- 454.12442 216.1
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.