CID 361262

Nsc624205

Structural Information

Molecular Formula
C12H26O4S6
SMILES
C(CCSSCCCCS(=O)O)CSSCCCCS(=O)O
InChI
InChI=1S/C12H26O4S6/c13-21(14)11-5-3-9-19-17-7-1-2-8-18-20-10-4-6-12-22(15)16/h1-12H2,(H,13,14)(H,15,16)
InChIKey
FLBVFDQMDXHVAW-UHFFFAOYSA-N
Compound name
4-[4-(4-sulfinobutyldisulfanyl)butyldisulfanyl]butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.01553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02281 198.1
[M+Na]+ 449.00475 197.4
[M-H]- 425.00825 187.7
[M+NH4]+ 444.04935 202.8
[M+K]+ 464.97869 181.1
[M+H-H2O]+ 409.01279 189.4
[M+HCOO]- 471.01373 180.8
[M+CH3COO]- 485.02938 218.6
[M+Na-2H]- 446.99020 196.1
[M]+ 426.01498 190.3
[M]- 426.01608 190.3
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.