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

16
Patents

212.05072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 144.3
[M+Na]+ 235.039938 151.3
[M-H]- 211.043444 146.8
[M+NH4]+ 230.084543 162.8
[M+K]+ 251.013878 149.1
[M+H-H2O]+ 195.047980 138.5
[M+HCOO]- 257.048921 160.5
[M+CH3COO]- 271.064571 183.6
[M+Na-2H]- 233.025386 145.3
[M]+ 212.05017142 147.6
[M]- 212.05126858 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