CID 139596768

Dtxsid201028580

Structural Information

Molecular Formula
C22H22ClNO4
SMILES
C=CCOC1=C(C=C(C=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)O
InChI
InChI=1S/C22H22ClNO4/c1-3-13-27-20-10-5-16(15-19(20)25)11-12-24-22(26)21(28-14-4-2)17-6-8-18(23)9-7-17/h2-3,5-10,15,21,25H,1,11-14H2,(H,24,26)
InChIKey
QIUKZMWEKZCWNT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-N-[2-(3-hydroxy-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

399.12375 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13103 191.6
[M+Na]+ 422.11297 203.2
[M+NH4]+ 417.15757 193.7
[M+K]+ 438.08691 192.9
[M-H]- 398.11647 186.1
[M+Na-2H]- 420.09842 193.8
[M]+ 399.12320 191.0
[M]- 399.12430 191.0
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.