CID 119462

34317-61-8

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1=CC=C(C=C1)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey
XYUBQWNJDIAEES-QMMMGPOBSA-N
Compound name
(2R)-2-amino-3-phenylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

294
Patents

197.05106 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 141.6
[M+Na]+ 220.040278 147.4
[M-H]- 196.043784 143.2
[M+NH4]+ 215.084883 159.8
[M+K]+ 236.014218 144.3
[M+H-H2O]+ 180.048320 135.5
[M+HCOO]- 242.049261 158.2
[M+CH3COO]- 256.064911 181.6
[M+Na-2H]- 218.025726 143.1
[M]+ 197.05051142 140.9
[M]- 197.05160858 140.9
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