CID 123567

Propionic acid, 2-methyl-2-(m-tolylthio)-

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1=CC(=CC=C1)SC(C)(C)C(=O)O
InChI
InChI=1S/C11H14O2S/c1-8-5-4-6-9(7-8)14-11(2,3)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
WGOAORVCXDQQPV-UHFFFAOYSA-N
Compound name
2-methyl-2-(3-methylphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.07146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.4
[M+Na]+ 233.06068 152.8
[M-H]- 209.06418 148.0
[M+NH4]+ 228.10528 164.3
[M+K]+ 249.03462 149.9
[M+H-H2O]+ 193.06872 140.2
[M+HCOO]- 255.06966 160.6
[M+CH3COO]- 269.08531 184.0
[M+Na-2H]- 231.04613 147.8
[M]+ 210.07091 147.8
[M]- 210.07201 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe