CID 57810725

1,3-isobenzofurandione, 5,5'-[thiobis(4,1-phenyleneoxy)]bis-

Structural Information

Molecular Formula
C28H14O8S
SMILES
C1=CC(=CC=C1OC2=CC3=C(C=C2)C(=O)OC3=O)SC4=CC=C(C=C4)OC5=CC6=C(C=C5)C(=O)OC6=O
InChI
InChI=1S/C28H14O8S/c29-25-21-11-5-17(13-23(21)27(31)35-25)33-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)34-18-6-12-22-24(14-18)28(32)36-26(22)30/h1-14H
InChIKey
CQSISKINANYZED-UHFFFAOYSA-N
Compound name
5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]sulfanylphenoxy]-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

510.04092 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.04820 217.9
[M+Na]+ 533.03014 228.2
[M-H]- 509.03364 235.4
[M+NH4]+ 528.07474 227.2
[M+K]+ 549.00408 226.5
[M+H-H2O]+ 493.03818 211.3
[M+HCOO]- 555.03912 233.9
[M+CH3COO]- 569.05477 228.4
[M+Na-2H]- 531.01559 216.2
[M]+ 510.04037 228.1
[M]- 510.04147 228.1
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

patents stripe