CID 361236

Nsc624191

Structural Information

Molecular Formula
C11H16O2S3
SMILES
C1=CC=C(C=C1)SSCCCCCS(=O)O
InChI
InChI=1S/C11H16O2S3/c12-16(13)10-6-2-5-9-14-15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,12,13)
InChIKey
XXHTVLKANALNKG-UHFFFAOYSA-N
Compound name
5-(phenyldisulfanyl)pentane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.03125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03853 156.1
[M+Na]+ 299.02047 161.8
[M-H]- 275.02397 156.5
[M+NH4]+ 294.06507 171.5
[M+K]+ 314.99441 154.5
[M+H-H2O]+ 259.02851 149.7
[M+HCOO]- 321.02945 160.9
[M+CH3COO]- 335.04510 192.9
[M+Na-2H]- 297.00592 155.4
[M]+ 276.03070 158.2
[M]- 276.03180 158.2
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.