CID 3063022

Mg 6882

Structural Information

Molecular Formula
C19H22O4S2
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)SC(C)(C)SC2=CC=C(C=C2)O
InChI
InChI=1S/C19H22O4S2/c1-18(2,17(21)22)23-14-7-11-16(12-8-14)25-19(3,4)24-15-9-5-13(20)6-10-15/h5-12,20H,1-4H3,(H,21,22)
InChIKey
LFKSQTYSVAGFDA-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.09595 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10323 186.9
[M+Na]+ 401.08517 191.8
[M-H]- 377.08867 189.8
[M+NH4]+ 396.12977 197.8
[M+K]+ 417.05911 186.1
[M+H-H2O]+ 361.09321 179.9
[M+HCOO]- 423.09415 193.0
[M+CH3COO]- 437.10980 211.3
[M+Na-2H]- 399.07062 187.5
[M]+ 378.09540 191.0
[M]- 378.09650 191.0
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.