CID 361246

Nsc624196

Structural Information

Molecular Formula
C9H12O2S3
SMILES
C1=CC=C(C=C1)SSCCCS(=O)O
InChI
InChI=1S/C9H12O2S3/c10-14(11)8-4-7-12-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11)
InChIKey
JNDCHTKGIAJDHE-UHFFFAOYSA-N
Compound name
3-(phenyldisulfanyl)propane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00722 148.3
[M+Na]+ 270.98916 154.8
[M-H]- 246.99266 149.1
[M+NH4]+ 266.03376 164.8
[M+K]+ 286.96310 148.0
[M+H-H2O]+ 230.99720 142.3
[M+HCOO]- 292.99814 153.7
[M+CH3COO]- 307.01379 187.3
[M+Na-2H]- 268.97461 148.3
[M]+ 247.99939 149.8
[M]- 248.00049 149.8
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

No patent data available for this compound.