CID 4431444

3-[(4-methoxyphenyl)thio]propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

212.05072 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 144.1
[M+Na]+ 235.03994 151.5
[M-H]- 211.04344 146.6
[M+NH4]+ 230.08454 162.7
[M+K]+ 251.01388 148.8
[M+H-H2O]+ 195.04798 138.3
[M+HCOO]- 257.04892 161.4
[M+CH3COO]- 271.06457 182.7
[M+Na-2H]- 233.02539 146.3
[M]+ 212.05017 148.0
[M]- 212.05127 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