CID 6475997

2-[4-(2-hydroxyethylsulfanylcarbothioylamino)phenyl]ethyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C20H21NO5S2
SMILES
C1=CC(=CC=C1CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)NC(=S)SCCO
InChI
InChI=1S/C20H21NO5S2/c22-10-12-28-20(27)21-16-5-1-14(2-6-16)9-11-26-19(25)8-4-15-3-7-17(23)18(24)13-15/h1-8,13,22-24H,9-12H2,(H,21,27)/b8-4+
InChIKey
YQLNPOWBIWEWRZ-XBXARRHUSA-N
Compound name
2-[4-(2-hydroxyethylsulfanylcarbothioylamino)phenyl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.08612 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09340 194.5
[M+Na]+ 442.07534 198.0
[M-H]- 418.07884 195.6
[M+NH4]+ 437.11994 202.6
[M+K]+ 458.04928 189.9
[M+H-H2O]+ 402.08338 186.5
[M+HCOO]- 464.08432 201.9
[M+CH3COO]- 478.09997 216.5
[M+Na-2H]- 440.06079 191.8
[M]+ 419.08557 196.8
[M]- 419.08667 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.