CID 24748045

(s)-2-(mercaptomethyl)-5-phenylpentanoic acid

Structural Information

Molecular Formula
C12H16O2S
SMILES
C1=CC=C(C=C1)CCC[C@H](CS)C(=O)O
InChI
InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
InChIKey
HEPZYEZEUMVYDV-LLVKDONJSA-N
Compound name
(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0871 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.094376 150.7
[M+Na]+ 247.076318 156.1
[M-H]- 223.079824 152.5
[M+NH4]+ 242.120923 168.5
[M+K]+ 263.050258 152.9
[M+H-H2O]+ 207.084360 144.6
[M+HCOO]- 269.085301 166.0
[M+CH3COO]- 283.100951 186.4
[M+Na-2H]- 245.061766 151.3
[M]+ 224.08655142 152.9
[M]- 224.08764858 152.9
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

No patent data available for this compound.