CID 70572

Propanoic acid, 3,3'-[(phenylmethylene)bis(thio)]bis-

Structural Information

Molecular Formula
C13H16O4S2
SMILES
C1=CC=C(C=C1)C(SCCC(=O)O)SCCC(=O)O
InChI
InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)
InChIKey
KSXRJLUOKLRLEN-UHFFFAOYSA-N
Compound name
3-[2-carboxyethylsulfanyl(phenyl)methyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05628 166.0
[M+Na]+ 323.03822 169.6
[M-H]- 299.04172 165.4
[M+NH4]+ 318.08282 179.5
[M+K]+ 339.01216 164.6
[M+H-H2O]+ 283.04626 159.4
[M+HCOO]- 345.04720 173.2
[M+CH3COO]- 359.06285 195.5
[M+Na-2H]- 321.02367 163.5
[M]+ 300.04845 168.8
[M]- 300.04955 168.8
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