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 177.2
[M+Na]+ 396.05215 182.5
[M-H]- 372.05565 173.9
[M+NH4]+ 391.09675 188.5
[M+K]+ 412.02609 176.2
[M+H-H2O]+ 356.06019 167.5
[M+HCOO]- 418.06113 183.9
[M+CH3COO]- 432.07678 209.7
[M+Na-2H]- 394.03760 178.5
[M]+ 373.06238 178.5
[M]- 373.06348 178.5
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.