CID 21261

5191-80-0

Structural Information

Molecular Formula
C16H17NO2S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H17NO2S/c17-14(16(18)19)11-20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11,17H2,(H,18,19)/t14-/m0/s1
InChIKey
SHOGZCIBPYFZRP-AWEZNQCLSA-N
Compound name
(2R)-2-amino-3-benzhydrylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

125
Patents

287.098 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.105276 166.2
[M+Na]+ 310.087218 170.0
[M-H]- 286.090724 170.3
[M+NH4]+ 305.131823 180.2
[M+K]+ 326.061158 165.4
[M+H-H2O]+ 270.095260 158.6
[M+HCOO]- 332.096201 181.1
[M+CH3COO]- 346.111851 199.3
[M+Na-2H]- 308.072666 166.1
[M]+ 287.09745142 164.9
[M]- 287.09854858 164.9
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