CID 3039042

4-nitrophenylglyoxal nicotinamido-hemiacetal

Structural Information

Molecular Formula
C14H11N3O5
SMILES
C1=CC(=CN=C1)C(=O)NC(C(=O)C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C14H11N3O5/c18-12(9-3-5-11(6-4-9)17(21)22)14(20)16-13(19)10-2-1-7-15-8-10/h1-8,14,20H,(H,16,19)
InChIKey
HFQUOZZDVLNHKN-UHFFFAOYSA-N
Compound name
N-[1-hydroxy-2-(4-nitrophenyl)-2-oxoethyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0699 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07718 162.4
[M+Na]+ 324.05912 166.1
[M-H]- 300.06262 166.3
[M+NH4]+ 319.10372 173.0
[M+K]+ 340.03306 159.7
[M+H-H2O]+ 284.06716 158.1
[M+HCOO]- 346.06810 184.0
[M+CH3COO]- 360.08375 195.6
[M+Na-2H]- 322.04457 168.1
[M]+ 301.06935 159.2
[M]- 301.07045 159.2
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.