CID 2268704

303061-64-5

Structural Information

Molecular Formula
C13H13N3O4
SMILES
C=CC(=O)NC(C1=CC(=CC=C1)[N+](=O)[O-])NC(=O)C=C
InChI
InChI=1S/C13H13N3O4/c1-3-11(17)14-13(15-12(18)4-2)9-6-5-7-10(8-9)16(19)20/h3-8,13H,1-2H2,(H,14,17)(H,15,18)
InChIKey
JNHDBJCXXGQODI-UHFFFAOYSA-N
Compound name
N-[(3-nitrophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 160.2
[M+Na]+ 298.07982 163.9
[M-H]- 274.08332 163.3
[M+NH4]+ 293.12442 174.2
[M+K]+ 314.05376 157.5
[M+H-H2O]+ 258.08786 157.4
[M+HCOO]- 320.08880 184.7
[M+CH3COO]- 334.10445 196.6
[M+Na-2H]- 296.06527 163.7
[M]+ 275.09005 156.9
[M]- 275.09115 156.9
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

patents stripe