CID 71312977

1391068-09-9

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CC(=O)N[C@@H](CSCC1=CC=C(C=C1)C2=CC=CC=N2)C(=O)O
InChI
InChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKey
XZBPUXNKKKMWON-INIZCTEOSA-N
Compound name
(2R)-2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10382 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.111096 176.2
[M+Na]+ 353.093038 180.6
[M-H]- 329.096544 179.6
[M+NH4]+ 348.137643 187.5
[M+K]+ 369.066978 175.9
[M+H-H2O]+ 313.101080 167.5
[M+HCOO]- 375.102021 190.6
[M+CH3COO]- 389.117671 207.3
[M+Na-2H]- 351.078486 176.3
[M]+ 330.10327142 177.7
[M]- 330.10436858 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.