CID 361254

Nsc624200

Structural Information

Molecular Formula
C13H20O5S3
SMILES
COC1=CC(=C(C(=C1)OC)SSCCCCS(=O)O)OC
InChI
InChI=1S/C13H20O5S3/c1-16-10-8-11(17-2)13(12(9-10)18-3)20-19-6-4-5-7-21(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKey
ZELDBTASUIYGHN-UHFFFAOYSA-N
Compound name
4-[(2,4,6-trimethoxyphenyl)disulfanyl]butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0473 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05458 172.8
[M+Na]+ 375.03652 178.3
[M-H]- 351.04002 173.2
[M+NH4]+ 370.08112 185.3
[M+K]+ 391.01046 172.0
[M+H-H2O]+ 335.04456 165.7
[M+HCOO]- 397.04550 177.3
[M+CH3COO]- 411.06115 207.6
[M+Na-2H]- 373.02197 170.6
[M]+ 352.04675 180.5
[M]- 352.04785 180.5
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.