CID 361234

Nsc624190

Structural Information

Molecular Formula
C12H18O2S3
SMILES
CC1=CC=C(C=C1)SSCCCCCS(=O)O
InChI
InChI=1S/C12H18O2S3/c1-11-5-7-12(8-6-11)16-15-9-3-2-4-10-17(13)14/h5-8H,2-4,9-10H2,1H3,(H,13,14)
InChIKey
JJNGAWXHHPBNFM-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0469 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05418 159.4
[M+Na]+ 313.03612 165.3
[M-H]- 289.03962 159.9
[M+NH4]+ 308.08072 174.5
[M+K]+ 329.01006 157.8
[M+H-H2O]+ 273.04416 153.0
[M+HCOO]- 335.04510 163.8
[M+CH3COO]- 349.06075 196.8
[M+Na-2H]- 311.02157 157.7
[M]+ 290.04635 162.2
[M]- 290.04745 162.2
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.