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-chloropyridin-3-yl)-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]+ 301.09496 165.6
[M+Na]+ 323.07690 171.8
[M-H]- 299.08040 166.6
[M+NH4]+ 318.12150 179.4
[M+K]+ 339.05084 169.1
[M+H-H2O]+ 283.08494 159.7
[M+HCOO]- 345.08588 179.4
[M+CH3COO]- 359.10153 200.8
[M+Na-2H]- 321.06235 168.0
[M]+ 300.08713 169.1
[M]- 300.08823 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.