CID 3047427

2,2'-(thiobis(4,1-phenyleneoxy))bisoctanoic acid

Structural Information

Molecular Formula
C28H38O6S
SMILES
CCCCCCC(C(=O)O)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(CCCCCC)C(=O)O
InChI
InChI=1S/C28H38O6S/c1-3-5-7-9-11-25(27(29)30)33-21-13-17-23(18-14-21)35-24-19-15-22(16-20-24)34-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
DVXWCHSAXBLWIP-UHFFFAOYSA-N
Compound name
2-[4-[4-(1-carboxyheptoxy)phenyl]sulfanylphenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.23892 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.24620 224.8
[M+Na]+ 525.22814 224.1
[M-H]- 501.23164 226.1
[M+NH4]+ 520.27274 229.5
[M+K]+ 541.20208 219.5
[M+H-H2O]+ 485.23618 215.0
[M+HCOO]- 547.23712 233.6
[M+CH3COO]- 561.25277 238.1
[M+Na-2H]- 523.21359 217.3
[M]+ 502.23837 232.4
[M]- 502.23947 232.4
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.