CID 3052850

Propanoic acid, 2,2'-(thiobis(4,1-phenyleneoxy))bis(2-methyl-, diethyl ester

Structural Information

Molecular Formula
C24H30O6S
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(C)(C)C(=O)OCC
InChI
InChI=1S/C24H30O6S/c1-7-27-21(25)23(3,4)29-17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)30-24(5,6)22(26)28-8-2/h9-16H,7-8H2,1-6H3
InChIKey
RZZGJPVIGVNYEZ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]sulfanylphenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1763 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18358 208.4
[M+Na]+ 469.16552 212.0
[M-H]- 445.16902 214.1
[M+NH4]+ 464.21012 217.5
[M+K]+ 485.13946 210.0
[M+H-H2O]+ 429.17356 199.7
[M+HCOO]- 491.17450 220.7
[M+CH3COO]- 505.19015 229.3
[M+Na-2H]- 467.15097 208.2
[M]+ 446.17575 218.6
[M]- 446.17685 218.6
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.