CID 6447939

107788-13-6

Structural Information

Molecular Formula
C20H18Cl2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC(=C(C=C2)Cl)Cl)/C=C/3\CCOC3=O
InChI
InChI=1S/C20H18Cl2O4S/c1-2-25-18-9-12(7-13-5-6-26-20(13)24)8-14(19(18)23)11-27-15-3-4-16(21)17(22)10-15/h3-4,7-10,23H,2,5-6,11H2,1H3/b13-7+
InChIKey
NKOHPYYSZLSIFD-NTUHNPAUSA-N
Compound name
(3E)-3-[[3-[(3,4-dichlorophenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]methylidene]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.03027 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.03755 197.5
[M+Na]+ 447.01949 212.1
[M+NH4]+ 442.06409 205.2
[M+K]+ 462.99343 203.2
[M-H]- 423.02299 203.4
[M+Na-2H]- 445.00494 202.8
[M]+ 424.02972 202.4
[M]- 424.03082 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.