CID 6475990

2-(4-isothiocyanatophenyl)ethyl (e)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C20H19NO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)N=C=S)OC
InChI
InChI=1S/C20H19NO4S/c1-23-18-9-5-16(13-19(18)24-2)6-10-20(22)25-12-11-15-3-7-17(8-4-15)21-14-26/h3-10,13H,11-12H2,1-2H3/b10-6+
InChIKey
XRVLYXNZDHJJCL-UXBLZVDNSA-N
Compound name
2-(4-isothiocyanatophenyl)ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.1035 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11078 187.3
[M+Na]+ 392.09272 194.2
[M-H]- 368.09622 195.1
[M+NH4]+ 387.13732 200.4
[M+K]+ 408.06666 189.2
[M+H-H2O]+ 352.10076 178.2
[M+HCOO]- 414.10170 207.5
[M+CH3COO]- 428.11735 218.3
[M+Na-2H]- 390.07817 187.3
[M]+ 369.10295 194.9
[M]- 369.10405 194.9
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.