CID 16059259

497931-76-7

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: 152
Patents: 271.99994 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.00722	153.8
[M+Na]+	294.98916	162.7
[M+NH4]+	290.03376	161.9
[M+K]+	310.96310	152.2
[M-H]-	270.99266	155.2
[M+Na-2H]-	292.97461	156.9
[M]+	271.99939	156.7
[M]-	272.00049	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe