CID 10856751

3-(benzylsulfanyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC(CSCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C11H14O2S/c1-9(11(12)13)7-14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKey
KARSURQOGRNRLB-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

210.07146 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.078736 146.2
[M+Na]+ 233.060678 152.1
[M-H]- 209.064184 148.2
[M+NH4]+ 228.105283 164.6
[M+K]+ 249.034618 149.1
[M+H-H2O]+ 193.068720 140.3
[M+HCOO]- 255.069661 161.9
[M+CH3COO]- 269.085311 183.4
[M+Na-2H]- 231.046126 147.3
[M]+ 210.07091142 148.0
[M]- 210.07200858 148.0
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