CID 20056423

Fumalin

Structural Information

Molecular Formula
C21H22FNO4
SMILES
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)F)OC
InChI
InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
InChIKey
BKBSMMUEEAWFRX-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

17048
Patents

371.1533 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16058 188.9
[M+Na]+ 394.14252 193.3
[M-H]- 370.14602 195.5
[M+NH4]+ 389.18712 197.4
[M+K]+ 410.11646 190.4
[M+H-H2O]+ 354.15056 177.4
[M+HCOO]- 416.15150 203.6
[M+CH3COO]- 430.16715 216.0
[M+Na-2H]- 392.12797 188.2
[M]+ 371.15275 187.4
[M]- 371.15385 187.4
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