CID 22736554

3-(4-methoxyphenyl)-2-sulfanylpropanoic acid

Structural Information

Molecular Formula
C10H12O3S
SMILES
COC1=CC=C(C=C1)CC(C(=O)O)S
InChI
InChI=1S/C10H12O3S/c1-13-8-4-2-7(3-5-8)6-9(14)10(11)12/h2-5,9,14H,6H2,1H3,(H,11,12)
InChIKey
ZVBNLZAOTUQAHW-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

212.05072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 144.9
[M+Na]+ 235.03994 155.7
[M+NH4]+ 230.08454 152.6
[M+K]+ 251.01388 149.0
[M-H]- 211.04344 145.7
[M+Na-2H]- 233.02539 149.5
[M]+ 212.05017 147.0
[M]- 212.05127 147.0
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