CID 53559

Brn 5039310

Structural Information

Molecular Formula
C9H9ClN2O3
SMILES
C1=CC(=C(N=C1)Cl)C(=O)NCCC(=O)O
InChI
InChI=1S/C9H9ClN2O3/c10-8-6(2-1-4-11-8)9(15)12-5-3-7(13)14/h1-2,4H,3,5H2,(H,12,15)(H,13,14)
InChIKey
BKNIXAGNUBETPN-UHFFFAOYSA-N
Compound name
3-[(2-chloropyridine-3-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.03017 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.037446 145.2
[M+Na]+ 251.019388 152.9
[M-H]- 227.022894 146.2
[M+NH4]+ 246.063993 161.7
[M+K]+ 266.993328 149.4
[M+H-H2O]+ 211.027430 139.3
[M+HCOO]- 273.028371 162.6
[M+CH3COO]- 287.044021 186.7
[M+Na-2H]- 249.004836 149.8
[M]+ 228.02962142 146.9
[M]- 228.03071858 146.9
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