CID 18790184

3-[(3,4-dimethoxyphenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C11H14O4S
SMILES
COC1=C(C=C(C=C1)SCCC(=O)O)OC
InChI
InChI=1S/C11H14O4S/c1-14-9-4-3-8(7-10(9)15-2)16-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKey
HVWIZKGQLSYPCB-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

242.06128 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06856 151.1
[M+Na]+ 265.05050 158.6
[M-H]- 241.05400 153.7
[M+NH4]+ 260.09510 168.7
[M+K]+ 281.02444 156.3
[M+H-H2O]+ 225.05854 145.0
[M+HCOO]- 287.05948 168.2
[M+CH3COO]- 301.07513 188.9
[M+Na-2H]- 263.03595 152.3
[M]+ 242.06073 157.2
[M]- 242.06183 157.2
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