CID 487226

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

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CCOC(=O)C(CCSC)NOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C13H18N2O4S/c1-3-18-13(17)11(6-8-20-2)15-19-12(16)10-5-4-7-14-9-10/h4-5,7,9,11,15H,3,6,8H2,1-2H3
InChIKey
JVAKIUVTIAQKSD-UHFFFAOYSA-N
Compound name
[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09872 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 168.2
[M+Na]+ 321.08794 172.4
[M-H]- 297.09144 169.7
[M+NH4]+ 316.13254 181.7
[M+K]+ 337.06188 170.6
[M+H-H2O]+ 281.09598 160.0
[M+HCOO]- 343.09692 184.1
[M+CH3COO]- 357.11257 202.2
[M+Na-2H]- 319.07339 168.6
[M]+ 298.09817 173.6
[M]- 298.09927 173.6
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.