CID 15555177

3-methyl-2-(phenylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC(C)C(C(=O)O)SC1=CC=CC=C1
InChI
InChI=1S/C11H14O2S/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKey
QAKDHYMWCUNISK-UHFFFAOYSA-N
Compound name
3-methyl-2-phenylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.07146 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 146.2
[M+Na]+ 233.06068 151.8
[M-H]- 209.06418 148.3
[M+NH4]+ 228.10528 164.5
[M+K]+ 249.03462 149.3
[M+H-H2O]+ 193.06872 140.4
[M+HCOO]- 255.06966 160.8
[M+CH3COO]- 269.08531 184.3
[M+Na-2H]- 231.04613 146.2
[M]+ 210.07091 147.4
[M]- 210.07201 147.4
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