CID 16059259

3-[[(benzylthio)carbonothioyl]thio]propionic acid

Structural Information

Molecular Formula
C11H12O2S3
SMILES
C1=CC=C(C=C1)CSC(=S)SCCC(=O)O
InChI
InChI=1S/C11H12O2S3/c12-10(13)6-7-15-11(14)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKey
IJPDPFXRBLNDPQ-UHFFFAOYSA-N
Compound name
3-benzylsulfanylcarbothioylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

175
Patents

271.99994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00722 156.4
[M+Na]+ 294.98916 162.0
[M-H]- 270.99266 156.9
[M+NH4]+ 290.03376 171.8
[M+K]+ 310.96310 154.7
[M+H-H2O]+ 254.99720 150.1
[M+HCOO]- 316.99814 160.2
[M+CH3COO]- 331.01379 191.6
[M+Na-2H]- 292.97461 154.7
[M]+ 271.99939 157.1
[M]- 272.00049 157.1
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