CID 3039041

4-chlorophenylglyoxal nicotinamido-hemiacetal

Structural Information

Molecular Formula
C14H11ClN2O3
SMILES
C1=CC(=CN=C1)C(=O)NC(C(=O)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C14H11ClN2O3/c15-11-5-3-9(4-6-11)12(18)14(20)17-13(19)10-2-1-7-16-8-10/h1-8,14,20H,(H,17,19)
InChIKey
OBYBRTPQAJQHLT-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0458 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05308 161.3
[M+Na]+ 313.03502 167.8
[M-H]- 289.03852 165.3
[M+NH4]+ 308.07962 174.6
[M+K]+ 329.00896 163.2
[M+H-H2O]+ 273.04306 153.8
[M+HCOO]- 335.04400 177.5
[M+CH3COO]- 349.05965 198.5
[M+Na-2H]- 311.02047 164.9
[M]+ 290.04525 162.0
[M]- 290.04635 162.0
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.