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]+ 243.068556 151.1
[M+Na]+ 265.050498 158.6
[M-H]- 241.054004 153.7
[M+NH4]+ 260.095103 168.7
[M+K]+ 281.024438 156.3
[M+H-H2O]+ 225.058540 145.0
[M+HCOO]- 287.059481 168.2
[M+CH3COO]- 301.075131 188.9
[M+Na-2H]- 263.035946 152.3
[M]+ 242.06073142 157.2
[M]- 242.06182858 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