CID 6451869

42399-48-4

Structural Information

Molecular Formula
C16H17NO4S
SMILES
COC1=CC=C(C=C1)[C@@H]([C@H](C(=O)O)O)SC2=CC=CC=C2N
InChI
InChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKey
KHQWPNQLSKDWAR-CABCVRRESA-N
Compound name
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

319.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.095106 172.1
[M+Na]+ 342.077048 176.7
[M-H]- 318.080554 175.4
[M+NH4]+ 337.121653 184.4
[M+K]+ 358.050988 172.6
[M+H-H2O]+ 302.085090 164.6
[M+HCOO]- 364.086031 185.8
[M+CH3COO]- 378.101681 203.8
[M+Na-2H]- 340.062496 170.6
[M]+ 319.08728142 172.6
[M]- 319.08837858 172.6
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

patents stripe