CID 210374

Brn 2174318

Structural Information

Molecular Formula
C13H18F3NO4S2
SMILES
C1=CC(=CC(=C1)OCCCCNCCSS(=O)(=O)O)C(F)(F)F
InChI
InChI=1S/C13H18F3NO4S2/c14-13(15,16)11-4-3-5-12(10-11)21-8-2-1-6-17-7-9-22-23(18,19)20/h3-5,10,17H,1-2,6-9H2,(H,18,19,20)
InChIKey
YXSDZZGPFUAKIW-UHFFFAOYSA-N
Compound name
1-[4-(2-sulfosulfanylethylamino)butoxy]-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.06293 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07021 181.7
[M+Na]+ 396.05215 185.9
[M+NH4]+ 391.09675 184.6
[M+K]+ 412.02609 179.1
[M-H]- 372.05565 176.5
[M+Na-2H]- 394.03760 181.9
[M]+ 373.06238 181.2
[M]- 373.06348 181.2
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.