CID 476910

Chembl105128

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CC(=O)NCC1CC(=NO1)C2=CC=C(C=C2)C3=CC=C(C(=O)C=C3)OC
InChI
InChI=1S/C20H20N2O4/c1-13(23)21-12-17-11-18(22-26-17)16-5-3-14(4-6-16)15-7-9-19(24)20(25-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)
InChIKey
QWAWTNNQWBSDDT-UHFFFAOYSA-N
Compound name
N-[[3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

352.1423 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 183.3
[M+Na]+ 375.13152 188.8
[M-H]- 351.13502 193.9
[M+NH4]+ 370.17612 194.1
[M+K]+ 391.10546 190.9
[M+H-H2O]+ 335.13956 174.7
[M+HCOO]- 397.14050 204.5
[M+CH3COO]- 411.15615 215.2
[M+Na-2H]- 373.11697 183.8
[M]+ 352.14175 183.5
[M]- 352.14285 183.5
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

patents stripe