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 197.3
[M+Na]+ 447.01949 207.0
[M-H]- 423.02299 206.7
[M+NH4]+ 442.06409 209.9
[M+K]+ 462.99343 200.2
[M+H-H2O]+ 407.02753 192.0
[M+HCOO]- 469.02847 203.4
[M+CH3COO]- 483.04412 218.4
[M+Na-2H]- 445.00494 192.9
[M]+ 424.02972 205.0
[M]- 424.03082 205.0
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.