CID 218763

41287-23-4

Structural Information

Molecular Formula
C15H17F3N2O4S2
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)OCCCNCCSS(=O)(=O)O)C(F)(F)F
InChI
InChI=1S/C15H17F3N2O4S2/c16-15(17,18)12-10-14(20-13-5-2-1-4-11(12)13)24-8-3-6-19-7-9-25-26(21,22)23/h1-2,4-5,10,19H,3,6-9H2,(H,21,22,23)
InChIKey
WHHJVZWAZFDIMO-UHFFFAOYSA-N
Compound name
2-[3-(2-sulfosulfanylethylamino)propoxy]-4-(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0582 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06548 185.1
[M+Na]+ 433.04742 191.8
[M-H]- 409.05092 181.5
[M+NH4]+ 428.09202 194.8
[M+K]+ 449.02136 184.9
[M+H-H2O]+ 393.05546 175.3
[M+HCOO]- 455.05640 190.0
[M+CH3COO]- 469.07205 217.0
[M+Na-2H]- 431.03287 189.1
[M]+ 410.05765 187.3
[M]- 410.05875 187.3
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.