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]+ 225.09438 150.7
[M+Na]+ 247.07632 156.1
[M-H]- 223.07982 152.5
[M+NH4]+ 242.12092 168.5
[M+K]+ 263.05026 152.9
[M+H-H2O]+ 207.08436 144.6
[M+HCOO]- 269.08530 166.0
[M+CH3COO]- 283.10095 186.4
[M+Na-2H]- 245.06177 151.3
[M]+ 224.08655 152.9
[M]- 224.08765 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.