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]+ 447.183576 208.4
[M+Na]+ 469.165518 212.0
[M-H]- 445.169024 214.1
[M+NH4]+ 464.210123 217.5
[M+K]+ 485.139458 210.0
[M+H-H2O]+ 429.173560 199.7
[M+HCOO]- 491.174501 220.7
[M+CH3COO]- 505.190151 229.3
[M+Na-2H]- 467.150966 208.2
[M]+ 446.17575142 218.6
[M]- 446.17684858 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.