CID 1723

1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]thio}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol

Structural Information

Molecular Formula
C20H18F4N2O2S
SMILES
CC1=C(C(=C2C(=N1)C=CC=C2F)N)CSCC3=CC(=CC=C3)C(C(F)(F)F)(O)O
InChI
InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
InChIKey
GPBGHVRNVGXPNM-UHFFFAOYSA-N
Compound name
1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

426.1025 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10978 196.5
[M+Na]+ 449.09172 205.2
[M-H]- 425.09522 194.6
[M+NH4]+ 444.13632 205.2
[M+K]+ 465.06566 196.9
[M+H-H2O]+ 409.09976 185.3
[M+HCOO]- 471.10070 202.5
[M+CH3COO]- 485.11635 224.6
[M+Na-2H]- 447.07717 197.3
[M]+ 426.10195 193.3
[M]- 426.10305 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe