CID 53311393

Mmv-390048

Structural Information

Molecular Formula
C18H14F3N3O2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)
InChIKey
RTJQABCNNLMCJF-UHFFFAOYSA-N
Compound name
5-(4-methylsulfonylphenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

272
Patents

393.0759 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.08318 187.8
[M+Na]+ 416.06512 198.7
[M+NH4]+ 411.10972 191.7
[M+K]+ 432.03906 191.7
[M-H]- 392.06862 187.6
[M+Na-2H]- 414.05057 194.8
[M]+ 393.07535 189.6
[M]- 393.07645 189.6
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