CID 23583625

2-(4-chloro-phenyl)-n-[2-(4-hydroxy-3-methoxy-phenyl)-ethyl]-2-prop-2-ynyloxy-acetamide

Structural Information

Molecular Formula
C20H20ClNO4
SMILES
COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)O
InChI
InChI=1S/C20H20ClNO4/c1-3-12-26-19(15-5-7-16(21)8-6-15)20(24)22-11-10-14-4-9-17(23)18(13-14)25-2/h1,4-9,13,19,23H,10-12H2,2H3,(H,22,24)
InChIKey
HBYKLTZIVPBSNN-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

17
Patents

373.1081 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11538 188.7
[M+Na]+ 396.09732 197.5
[M-H]- 372.10082 191.5
[M+NH4]+ 391.14192 199.1
[M+K]+ 412.07126 190.2
[M+H-H2O]+ 356.10536 175.6
[M+HCOO]- 418.10630 199.9
[M+CH3COO]- 432.12195 220.8
[M+Na-2H]- 394.08277 187.6
[M]+ 373.10755 187.6
[M]- 373.10865 187.6
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

patents stripe