CID 75525758

3-{[(tert-butoxy)carbonyl]amino}-3-(2-chloro-6-methylpyridin-4-yl)propanoic acid

Structural Information

Molecular Formula
C14H19ClN2O4
SMILES
CC1=CC(=CC(=N1)Cl)C(CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H19ClN2O4/c1-8-5-9(6-11(15)16-8)10(7-12(18)19)17-13(20)21-14(2,3)4/h5-6,10H,7H2,1-4H3,(H,17,20)(H,18,19)
InChIKey
YDHZOIMMIVQYSM-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-methylpyridin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.10333 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11061 169.7
[M+Na]+ 337.09255 176.4
[M-H]- 313.09605 170.9
[M+NH4]+ 332.13715 183.2
[M+K]+ 353.06649 173.6
[M+H-H2O]+ 297.10059 163.9
[M+HCOO]- 359.10153 183.2
[M+CH3COO]- 373.11718 205.0
[M+Na-2H]- 335.07800 171.0
[M]+ 314.10278 174.0
[M]- 314.10388 174.0
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.