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]+ 229.03745 145.2
[M+Na]+ 251.01939 152.9
[M-H]- 227.02289 146.2
[M+NH4]+ 246.06399 161.7
[M+K]+ 266.99333 149.4
[M+H-H2O]+ 211.02743 139.3
[M+HCOO]- 273.02837 162.6
[M+CH3COO]- 287.04402 186.7
[M+Na-2H]- 249.00484 149.8
[M]+ 228.02962 146.9
[M]- 228.03072 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