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
3
Annotation Hits

15
References

270
Patents

197.05106 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 141.6
[M+Na]+ 220.04028 147.4
[M-H]- 196.04378 143.2
[M+NH4]+ 215.08488 159.8
[M+K]+ 236.01422 144.3
[M+H-H2O]+ 180.04832 135.5
[M+HCOO]- 242.04926 158.2
[M+CH3COO]- 256.06491 181.6
[M+Na-2H]- 218.02573 143.1
[M]+ 197.05051 140.9
[M]- 197.05161 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