CID 444306

3-(4-iodo-phenyl)-2-mercapto-propionic acid

Structural Information

Molecular Formula
C9H9IO2S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)S)I
InChI
InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
InChIKey
MXQYDIIKDPMYMF-QMMMGPOBSA-N
Compound name
(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.9368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.94408 152.9
[M+Na]+ 330.92602 153.0
[M-H]- 306.92952 148.4
[M+NH4]+ 325.97062 166.8
[M+K]+ 346.89996 156.1
[M+H-H2O]+ 290.93406 143.6
[M+HCOO]- 352.93500 164.0
[M+CH3COO]- 366.95065 189.8
[M+Na-2H]- 328.91147 141.8
[M]+ 307.93625 151.6
[M]- 307.93735 151.6
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

No patent data available for this compound.