CID 38000

Benurestat

Structural Information

Molecular Formula
C9H9ClN2O3
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)NO)Cl
InChI
InChI=1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)
InChIKey
JFZGBMJPJZDNNT-UHFFFAOYSA-N
Compound name
4-chloro-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

248
Patents

228.03017 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03745 146.1
[M+Na]+ 251.01939 153.0
[M-H]- 227.02289 148.5
[M+NH4]+ 246.06399 163.6
[M+K]+ 266.99333 149.6
[M+H-H2O]+ 211.02743 140.8
[M+HCOO]- 273.02837 165.8
[M+CH3COO]- 287.04402 188.5
[M+Na-2H]- 249.00484 150.7
[M]+ 228.02962 146.5
[M]- 228.03072 146.5
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.