CID 361252

Nsc624199

Structural Information

Molecular Formula
C11H16O2S3
SMILES
CC1=CC=C(C=C1)SSCCCCS(=O)O
InChI
InChI=1S/C11H16O2S3/c1-10-4-6-11(7-5-10)15-14-8-2-3-9-16(12)13/h4-7H,2-3,8-9H2,1H3,(H,12,13)
InChIKey
HBASDPFIMIFARA-UHFFFAOYSA-N
Compound name
4-[(4-methylphenyl)disulfanyl]butane-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 155.5
[M+Na]+ 299.02047 161.8
[M-H]- 275.02397 156.2
[M+NH4]+ 294.06507 171.2
[M+K]+ 314.99441 154.6
[M+H-H2O]+ 259.02851 149.3
[M+HCOO]- 321.02945 160.2
[M+CH3COO]- 335.04510 194.0
[M+Na-2H]- 297.00592 154.2
[M]+ 276.03070 158.0
[M]- 276.03180 158.0
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.