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]+ 370.110776 187.3
[M+Na]+ 392.092718 194.2
[M-H]- 368.096224 195.1
[M+NH4]+ 387.137323 200.4
[M+K]+ 408.066658 189.2
[M+H-H2O]+ 352.100760 178.2
[M+HCOO]- 414.101701 207.5
[M+CH3COO]- 428.117351 218.3
[M+Na-2H]- 390.078166 187.3
[M]+ 369.10295142 194.9
[M]- 369.10404858 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.