CID 218774

Brn 1668425

Structural Information

Molecular Formula
C17H21F3N2O4S2
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)OCCCCCNCCSS(=O)(=O)O)C(F)(F)F
InChI
InChI=1S/C17H21F3N2O4S2/c18-17(19,20)14-12-16(22-15-7-3-2-6-13(14)15)26-10-5-1-4-8-21-9-11-27-28(23,24)25/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,23,24,25)
InChIKey
RWWBYAZXVYCRQA-UHFFFAOYSA-N
Compound name
2-[5-(2-sulfosulfanylethylamino)pentoxy]-4-(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.08948 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.09676 193.2
[M+Na]+ 461.07870 199.0
[M-H]- 437.08220 189.3
[M+NH4]+ 456.12330 201.8
[M+K]+ 477.05264 191.8
[M+H-H2O]+ 421.08674 183.1
[M+HCOO]- 483.08768 197.4
[M+CH3COO]- 497.10333 222.8
[M+Na-2H]- 459.06415 196.5
[M]+ 438.08893 196.1
[M]- 438.09003 196.1
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.