CID 361202

Nsc624165

Structural Information

Molecular Formula
C16H26O4S6
SMILES
C1=CC=C(C(=C1)CSSCCCCS(=O)O)CSSCCCCS(=O)O
InChI
InChI=1S/C16H26O4S6/c17-25(18)11-5-3-9-21-23-13-15-7-1-2-8-16(15)14-24-22-10-4-6-12-26(19)20/h1-2,7-8H,3-6,9-14H2,(H,17,18)(H,19,20)
InChIKey
UALYKJIOBAAHMN-UHFFFAOYSA-N
Compound name
4-[[2-[(4-sulfinobutyldisulfanyl)methyl]phenyl]methyldisulfanyl]butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.01553 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.02281 207.5
[M+Na]+ 497.00475 207.8
[M-H]- 473.00825 199.7
[M+NH4]+ 492.04935 211.0
[M+K]+ 512.97869 190.7
[M+H-H2O]+ 457.01279 199.1
[M+HCOO]- 519.01373 191.4
[M+CH3COO]- 533.02938 225.1
[M+Na-2H]- 494.99020 207.1
[M]+ 474.01498 199.6
[M]- 474.01608 199.6
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.