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
4
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 196.7
[M+Na]+ 422.11297 204.9
[M-H]- 398.11647 199.1
[M+NH4]+ 417.15757 206.0
[M+K]+ 438.08691 196.6
[M+H-H2O]+ 382.12101 183.2
[M+HCOO]- 444.12195 207.4
[M+CH3COO]- 458.13760 225.4
[M+Na-2H]- 420.09842 194.5
[M]+ 399.12320 195.5
[M]- 399.12430 195.5
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.