CID 3052852

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

Structural Information

Molecular Formula
C20H22O6S
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OC(C)(C)C(=O)O
InChI
InChI=1S/C20H22O6S/c1-19(2,17(21)22)25-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)26-20(3,4)18(23)24/h5-12H,1-4H3,(H,21,22)(H,23,24)
InChIKey
DPFRICIWOILVFS-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-carboxypropan-2-yloxy)phenyl]sulfanylphenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.1137 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12098 190.0
[M+Na]+ 413.10292 194.3
[M-H]- 389.10642 193.5
[M+NH4]+ 408.14752 199.8
[M+K]+ 429.07686 191.5
[M+H-H2O]+ 373.11096 182.7
[M+HCOO]- 435.11190 200.6
[M+CH3COO]- 449.12755 214.4
[M+Na-2H]- 411.08837 191.0
[M]+ 390.11315 195.3
[M]- 390.11425 195.3
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