CID 3063021

Mg 6878

Structural Information

Molecular Formula
C21H26O4S2
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC(C)(C)SC2=CC=C(C=C2)O
InChI
InChI=1S/C21H26O4S2/c1-6-24-19(23)20(2,3)25-16-9-13-18(14-10-16)27-21(4,5)26-17-11-7-15(22)8-12-17/h7-14,22H,6H2,1-5H3
InChIKey
WJXXCBCXEHGZDY-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[2-(4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.12726 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13454 196.0
[M+Na]+ 429.11648 200.6
[M-H]- 405.11998 200.0
[M+NH4]+ 424.16108 206.5
[M+K]+ 445.09042 195.3
[M+H-H2O]+ 389.12452 188.3
[M+HCOO]- 451.12546 202.9
[M+CH3COO]- 465.14111 218.7
[M+Na-2H]- 427.10193 196.0
[M]+ 406.12671 202.4
[M]- 406.12781 202.4
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.