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]+ 331.11110 176.2
[M+Na]+ 353.09304 180.6
[M-H]- 329.09654 179.6
[M+NH4]+ 348.13764 187.5
[M+K]+ 369.06698 175.9
[M+H-H2O]+ 313.10108 167.5
[M+HCOO]- 375.10202 190.6
[M+CH3COO]- 389.11767 207.3
[M+Na-2H]- 351.07849 176.3
[M]+ 330.10327 177.7
[M]- 330.10437 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.