CID 139597123

Dtxsid201028578

Structural Information

Molecular Formula
C19H18ClNO4
SMILES
C#CCOC(C1=CC=C(C=C1)Cl)C(=O)NCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H18ClNO4/c1-2-11-25-18(14-4-6-15(20)7-5-14)19(24)21-10-9-13-3-8-16(22)17(23)12-13/h1,3-8,12,18,22-23H,9-11H2,(H,21,24)
InChIKey
SOBDGHQSQPRREQ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

359.09244 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09972 185.9
[M+Na]+ 382.08166 194.7
[M-H]- 358.08516 187.6
[M+NH4]+ 377.12626 196.2
[M+K]+ 398.05560 186.9
[M+H-H2O]+ 342.08970 173.3
[M+HCOO]- 404.09064 196.1
[M+CH3COO]- 418.10629 216.2
[M+Na-2H]- 380.06711 184.7
[M]+ 359.09189 182.9
[M]- 359.09299 182.9
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.