CID 5278572

Chembl294808

Structural Information

Molecular Formula
C15H13N3O5
SMILES
CN1C=C(C=C1/C=C/C(=O)NO)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O5/c1-17-9-11(8-13(17)6-7-14(19)16-21)15(20)10-2-4-12(5-3-10)18(22)23/h2-9,21H,1H3,(H,16,19)/b7-6+
InChIKey
NBQBQLCEBJBVHX-VOTSOKGWSA-N
Compound name
(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

315.0855 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09278 169.4
[M+Na]+ 338.07472 174.9
[M-H]- 314.07822 174.1
[M+NH4]+ 333.11932 182.1
[M+K]+ 354.04866 167.4
[M+H-H2O]+ 298.08276 165.9
[M+HCOO]- 360.08370 192.6
[M+CH3COO]- 374.09935 198.3
[M+Na-2H]- 336.06017 172.3
[M]+ 315.08495 167.8
[M]- 315.08605 167.8
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

No patent data available for this compound.