CID 16750059

(3r,4s)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

Structural Information

Molecular Formula
C21H19F3N4O2S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C2=CC(=NC=N2)N3C[C@@H]([C@H](C3)N)C4=CC(=C(C=C4F)F)F
InChI
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
InChIKey
OAWGQHXWGXOUKV-BEFAXECRSA-N
Compound name
(3R,4S)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

448.11807 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12535 203.4
[M+Na]+ 471.10729 213.9
[M+NH4]+ 466.15189 206.9
[M+K]+ 487.08123 208.0
[M-H]- 447.11079 204.4
[M+Na-2H]- 469.09274 208.9
[M]+ 448.11752 205.3
[M]- 448.11862 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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