CID 6447938

107788-12-5

Structural Information

Molecular Formula
C20H20O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C/3\CCOC3=O
InChI
InChI=1S/C20H20O4S/c1-2-23-18-12-14(10-15-8-9-24-20(15)22)11-16(19(18)21)13-25-17-6-4-3-5-7-17/h3-7,10-12,21H,2,8-9,13H2,1H3/b15-10+
InChIKey
PTLUDKAYBMPHQI-XNTDXEJSSA-N
Compound name
(3E)-3-[[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]methylidene]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10822 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11550 184.0
[M+Na]+ 379.09744 191.3
[M-H]- 355.10094 193.3
[M+NH4]+ 374.14204 197.3
[M+K]+ 395.07138 186.6
[M+H-H2O]+ 339.10548 176.9
[M+HCOO]- 401.10642 199.8
[M+CH3COO]- 415.12207 208.4
[M+Na-2H]- 377.08289 182.0
[M]+ 356.10767 187.5
[M]- 356.10877 187.5
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.