CID 211713

3-(3,4-diethoxyphenethyl)-5-methylrhodanine

Structural Information

Molecular Formula
C16H21NO3S2
SMILES
CCOC1=C(C=C(C=C1)CCN2C(=O)C(SC2=S)C)OCC
InChI
InChI=1S/C16H21NO3S2/c1-4-19-13-7-6-12(10-14(13)20-5-2)8-9-17-15(18)11(3)22-16(17)21/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey
PBDMNLKYZPGPAT-UHFFFAOYSA-N
Compound name
3-[2-(3,4-diethoxyphenyl)ethyl]-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.09628 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10356 176.5
[M+Na]+ 362.08550 185.1
[M-H]- 338.08900 181.8
[M+NH4]+ 357.13010 192.1
[M+K]+ 378.05944 179.5
[M+H-H2O]+ 322.09354 170.0
[M+HCOO]- 384.09448 187.2
[M+CH3COO]- 398.11013 209.4
[M+Na-2H]- 360.07095 171.4
[M]+ 339.09573 182.9
[M]- 339.09683 182.9
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.