CID 487223

Valine, n-[(3-pyridinylcarbonyl)oxy]-, ethyl ester

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CCOC(=O)C(C(C)C)NOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C13H18N2O4/c1-4-18-13(17)11(9(2)3)15-19-12(16)10-6-5-7-14-8-10/h5-9,11,15H,4H2,1-3H3
InChIKey
GXUIBLAQNCKIMI-UHFFFAOYSA-N
Compound name
[(1-ethoxy-3-methyl-1-oxobutan-2-yl)amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.12665 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 161.4
[M+Na]+ 289.11587 165.6
[M-H]- 265.11937 163.1
[M+NH4]+ 284.16047 175.7
[M+K]+ 305.08981 165.6
[M+H-H2O]+ 249.12391 153.4
[M+HCOO]- 311.12485 181.8
[M+CH3COO]- 325.14050 199.5
[M+Na-2H]- 287.10132 163.1
[M]+ 266.12610 164.2
[M]- 266.12720 164.2
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.