CID 21317118

2-[4-(methylsulfanyl)phenoxy]propanoic acid

Structural Information

Molecular Formula
C10H12O3S
SMILES
CC(C(=O)O)OC1=CC=C(C=C1)SC
InChI
InChI=1S/C10H12O3S/c1-7(10(11)12)13-8-3-5-9(14-2)6-4-8/h3-7H,1-2H3,(H,11,12)
InChIKey
MEWMSMRFZJJBNA-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

212.05072 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 144.3
[M+Na]+ 235.03994 151.3
[M-H]- 211.04344 146.8
[M+NH4]+ 230.08454 162.8
[M+K]+ 251.01388 149.1
[M+H-H2O]+ 195.04798 138.5
[M+HCOO]- 257.04892 160.5
[M+CH3COO]- 271.06457 183.6
[M+Na-2H]- 233.02539 145.3
[M]+ 212.05017 147.6
[M]- 212.05127 147.6
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