CID 1987965

324562-04-1

Structural Information

Molecular Formula
C21H19N3O3
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CN=CC=C3
InChI
InChI=1S/C21H19N3O3/c1-15-6-8-17(9-7-15)20(25)24-19(12-18-5-3-11-27-18)21(26)23-14-16-4-2-10-22-13-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-12+
InChIKey
DREYRWDAGXDFEW-XDHOZWIPSA-N
Compound name
N-[(E)-1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.14264 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14992 187.6
[M+Na]+ 384.13186 191.2
[M-H]- 360.13536 196.3
[M+NH4]+ 379.17646 197.4
[M+K]+ 400.10580 187.8
[M+H-H2O]+ 344.13990 177.4
[M+HCOO]- 406.14084 209.7
[M+CH3COO]- 420.15649 217.2
[M+Na-2H]- 382.11731 189.2
[M]+ 361.14209 187.4
[M]- 361.14319 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.