CID 73659126

Hf2

Structural Information

Molecular Formula
C9H10O3S
SMILES
C1=CC=C(C=C1)[C@H]([C@H](C(=O)O)O)S
InChI
InChI=1S/C9H10O3S/c10-7(9(11)12)8(13)6-4-2-1-3-5-6/h1-5,7-8,10,13H,(H,11,12)/t7-,8-/m1/s1
InChIKey
SVGXKGXXXJMWEO-HTQZYQBOSA-N
Compound name
(2S,3R)-2-hydroxy-3-phenyl-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 141.0
[M+Na]+ 221.02428 146.8
[M-H]- 197.02778 141.9
[M+NH4]+ 216.06888 158.9
[M+K]+ 236.99822 144.4
[M+H-H2O]+ 181.03232 135.5
[M+HCOO]- 243.03326 154.9
[M+CH3COO]- 257.04891 177.8
[M+Na-2H]- 219.00973 141.6
[M]+ 198.03451 141.0
[M]- 198.03561 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.