CID 3016885

54494-56-3

Structural Information

Molecular Formula
C20H17F3N2O4S
SMILES
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)SC(F)(F)F
InChI
InChI=1S/C20H17F3N2O4S/c21-20(22,23)30-17-7-3-5-13-16(8-9-24-18(13)17)25-15-6-2-1-4-14(15)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKey
LORGTCOAKOCBNL-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-[[8-(trifluoromethylsulfanyl)quinolin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.08612 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.093396 195.7
[M+Na]+ 461.075338 201.4
[M-H]- 437.078844 194.7
[M+NH4]+ 456.119943 203.1
[M+K]+ 477.049278 195.2
[M+H-H2O]+ 421.083380 184.6
[M+HCOO]- 483.084321 203.6
[M+CH3COO]- 497.099971 224.0
[M+Na-2H]- 459.060786 197.1
[M]+ 438.08557142 195.2
[M]- 438.08666858 195.2
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.