CID 137698972

1822342-26-6

Structural Information

Molecular Formula
C13H17ClN2O4
SMILES
CC(C)(C)OC(=O)NC(CC1=CN=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(11(17)18)6-8-4-5-10(14)15-7-8/h4-5,7,9H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
ANKIRQAIQPGNLW-UHFFFAOYSA-N
Compound name
3-(6-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.08768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.094956 165.6
[M+Na]+ 323.076898 171.8
[M-H]- 299.080404 166.6
[M+NH4]+ 318.121503 179.4
[M+K]+ 339.050838 169.1
[M+H-H2O]+ 283.084940 159.7
[M+HCOO]- 345.085881 179.4
[M+CH3COO]- 359.101531 200.8
[M+Na-2H]- 321.062346 168.0
[M]+ 300.08713142 169.1
[M]- 300.08822858 169.1
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.