CID 5755128

302822-87-3

Structural Information

Molecular Formula
C20H21N3O5
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)NCCOC
InChI
InChI=1S/C20H21N3O5/c1-14-6-8-16(9-7-14)19(24)22-18(20(25)21-10-11-28-2)13-15-4-3-5-17(12-15)23(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/b18-13+
InChIKey
UWJYJZLHBYGDRT-QGOAFFKASA-N
Compound name
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.14813 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15541 190.0
[M+Na]+ 406.13735 191.8
[M-H]- 382.14085 195.7
[M+NH4]+ 401.18195 199.2
[M+K]+ 422.11129 184.8
[M+H-H2O]+ 366.14539 184.9
[M+HCOO]- 428.14633 213.3
[M+CH3COO]- 442.16198 217.3
[M+Na-2H]- 404.12280 192.3
[M]+ 383.14758 188.9
[M]- 383.14868 188.9
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.