CID 361242

Nsc624194

Structural Information

Molecular Formula
C11H15ClO2S3
SMILES
C1=CC(=CC=C1SSCCCCCS(=O)O)Cl
InChI
InChI=1S/C11H15ClO2S3/c12-10-4-6-11(7-5-10)16-15-8-2-1-3-9-17(13)14/h4-7H,1-3,8-9H2,(H,13,14)
InChIKey
SVTRRGCBIXRDQK-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)disulfanyl]pentane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.99228 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.99956 159.2
[M+Na]+ 332.98150 165.9
[M-H]- 308.98500 160.3
[M+NH4]+ 328.02610 174.5
[M+K]+ 348.95544 157.4
[M+H-H2O]+ 292.98954 154.4
[M+HCOO]- 354.99048 159.7
[M+CH3COO]- 369.00613 197.5
[M+Na-2H]- 330.96695 157.9
[M]+ 309.99173 163.4
[M]- 309.99283 163.4
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.